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Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


1

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging Antifungal Drug Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Wednesday, 24 February 2010 00:00 Humankind has benefitted from a long and productive relationship with yeast. For example, fermentation by yeast is an essential step in the production of bread, beer, wine, and even biofuels. However, not all yeast are beneficial. One strain of yeast, Candida albicans, grows unnoticed on most peoples' skin and in the intestines. In response to certain environmental conditions, C. albicans can switch to a pathogenic phenotype that causes infection. Yeast infections are commonplace, and in otherwise healthy individuals are usually treatable with over-the-counter medications; however, individuals with weakened immune systems can have very serious systemic consequences from a yeast infection. Treating systemic yeast infections is becoming increasingly difficult due to the growing number of yeast strains that have developed resistance to existing antimicrobial drugs. Consequently, there is a pressing need to develop new types of drugs capable of circumventing yeast drug-resistance mechanisms. To this end Stanford, University of California, San Francisco and LBNL researchers have used soft x-ray tomography to image the 3-D structure of both benign and infectious C. albicans yeast. They then imaged this yeast when treated with peptoids, a class of molecules that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop resistance mechanisms against peptides or peptoids, making them appealing candidates for pharmaceutical development.

2

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Humankind has benefitted from a long and productive relationship with yeast. For example, fermentation by yeast is an essential step in the production of bread, beer, wine, and even biofuels. However, not all yeast are beneficial. One strain of yeast, Candida albicans, grows unnoticed on most peoples' skin and in the intestines. In response to certain environmental conditions, C. albicans can switch to a pathogenic phenotype that causes infection. Yeast infections are commonplace, and in otherwise healthy individuals are usually treatable with over-the-counter medications; however, individuals with weakened immune systems can have very serious systemic consequences from a yeast infection. Treating systemic yeast infections is becoming increasingly difficult due to the growing number of yeast strains that have developed resistance to existing antimicrobial drugs. Consequently, there is a pressing need to develop new types of drugs capable of circumventing yeast drug-resistance mechanisms. To this end Stanford, University of California, San Francisco and LBNL researchers have used soft x-ray tomography to image the 3-D structure of both benign and infectious C. albicans yeast. They then imaged this yeast when treated with peptoids, a class of molecules that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop resistance mechanisms against peptides or peptoids, making them appealing candidates for pharmaceutical development.

3

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Humankind has benefitted from a long and productive relationship with yeast. For example, fermentation by yeast is an essential step in the production of bread, beer, wine, and even biofuels. However, not all yeast are beneficial. One strain of yeast, Candida albicans, grows unnoticed on most peoples' skin and in the intestines. In response to certain environmental conditions, C. albicans can switch to a pathogenic phenotype that causes infection. Yeast infections are commonplace, and in otherwise healthy individuals are usually treatable with over-the-counter medications; however, individuals with weakened immune systems can have very serious systemic consequences from a yeast infection. Treating systemic yeast infections is becoming increasingly difficult due to the growing number of yeast strains that have developed resistance to existing antimicrobial drugs. Consequently, there is a pressing need to develop new types of drugs capable of circumventing yeast drug-resistance mechanisms. To this end Stanford, University of California, San Francisco and LBNL researchers have used soft x-ray tomography to image the 3-D structure of both benign and infectious C. albicans yeast. They then imaged this yeast when treated with peptoids, a class of molecules that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop resistance mechanisms against peptides or peptoids, making them appealing candidates for pharmaceutical development.

4

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Humankind has benefitted from a long and productive relationship with yeast. For example, fermentation by yeast is an essential step in the production of bread, beer, wine, and even biofuels. However, not all yeast are beneficial. One strain of yeast, Candida albicans, grows unnoticed on most peoples' skin and in the intestines. In response to certain environmental conditions, C. albicans can switch to a pathogenic phenotype that causes infection. Yeast infections are commonplace, and in otherwise healthy individuals are usually treatable with over-the-counter medications; however, individuals with weakened immune systems can have very serious systemic consequences from a yeast infection. Treating systemic yeast infections is becoming increasingly difficult due to the growing number of yeast strains that have developed resistance to existing antimicrobial drugs. Consequently, there is a pressing need to develop new types of drugs capable of circumventing yeast drug-resistance mechanisms. To this end Stanford, University of California, San Francisco and LBNL researchers have used soft x-ray tomography to image the 3-D structure of both benign and infectious C. albicans yeast. They then imaged this yeast when treated with peptoids, a class of molecules that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop resistance mechanisms against peptides or peptoids, making them appealing candidates for pharmaceutical development.

5

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Humankind has benefitted from a long and productive relationship with yeast. For example, fermentation by yeast is an essential step in the production of bread, beer, wine, and even biofuels. However, not all yeast are beneficial. One strain of yeast, Candida albicans, grows unnoticed on most peoples' skin and in the intestines. In response to certain environmental conditions, C. albicans can switch to a pathogenic phenotype that causes infection. Yeast infections are commonplace, and in otherwise healthy individuals are usually treatable with over-the-counter medications; however, individuals with weakened immune systems can have very serious systemic consequences from a yeast infection. Treating systemic yeast infections is becoming increasingly difficult due to the growing number of yeast strains that have developed resistance to existing antimicrobial drugs. Consequently, there is a pressing need to develop new types of drugs capable of circumventing yeast drug-resistance mechanisms. To this end Stanford, University of California, San Francisco and LBNL researchers have used soft x-ray tomography to image the 3-D structure of both benign and infectious C. albicans yeast. They then imaged this yeast when treated with peptoids, a class of molecules that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop resistance mechanisms against peptides or peptoids, making them appealing candidates for pharmaceutical development.

6

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography  

NLE Websites -- All DOE Office Websites (Extended Search)

Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Imaging Antifungal Drug Molecules in Action using Soft X-Ray Tomography Print Humankind has benefitted from a long and productive relationship with yeast. For example, fermentation by yeast is an essential step in the production of bread, beer, wine, and even biofuels. However, not all yeast are beneficial. One strain of yeast, Candida albicans, grows unnoticed on most peoples' skin and in the intestines. In response to certain environmental conditions, C. albicans can switch to a pathogenic phenotype that causes infection. Yeast infections are commonplace, and in otherwise healthy individuals are usually treatable with over-the-counter medications; however, individuals with weakened immune systems can have very serious systemic consequences from a yeast infection. Treating systemic yeast infections is becoming increasingly difficult due to the growing number of yeast strains that have developed resistance to existing antimicrobial drugs. Consequently, there is a pressing need to develop new types of drugs capable of circumventing yeast drug-resistance mechanisms. To this end Stanford, University of California, San Francisco and LBNL researchers have used soft x-ray tomography to image the 3-D structure of both benign and infectious C. albicans yeast. They then imaged this yeast when treated with peptoids, a class of molecules that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop resistance mechanisms against peptides or peptoids, making them appealing candidates for pharmaceutical development.

7

Molecule Nanoweaver Improves Drug Delivery and Treatment ...  

... the Molecule Nanoweaver could be used to optimize and produce a heart-muscle stimulator patch that provides low-level electrical stimulation from ...

8

www.mdpi.org/molecules How Many Drugs Are Catecholics  

E-Print Network (OSTI)

Abstract: By examination of the 8659 drugs recorded in the Comprehensive Medicinal Chemistry (CMC) database, 78 catecholics (including five pyrogallolics) were identified, of which 17 are currently prescribed by FDA. Through analyzing the substitutent patterns, ClogPs and O-H bond dissociation enthalpies (BDEs) of the catecholic drugs, some molecular features that may benefit circumventing the toxicity of catecholics were revealed: i) strong electron-donating substituents are excluded; ii) ClogP catecholic drugs are of importance in designing or screening catecholic antioxidants.

Da-peng Yang; Hong-fang Ji; Guang-yan Tang; Wei Ren; Hong-yu Zhang

2007-01-01T23:59:59.000Z

9

Neutralizing antibody and anti-retroviral drug sensitivities of HIV-1 isolates resistant to small molecule CCR5 inhibitors  

Science Conference Proceedings (OSTI)

The small molecule CCR5 inhibitors are a new class of drugs for treating infection by human immunodeficiency virus type 1 (HIV-1). They act by binding to the CCR5 co-receptor and preventing its use during HIV-1-cell fusion. Escape mutants can be raised against CCR5 inhibitors in vitro and will arise when these drugs are used clinically. Here, we have assessed the responses of CCR5 inhibitor-resistant viruses to other anti-retroviral drugs that act by different mechanisms, and their sensitivities to neutralizing antibodies (NAbs). The rationale for the latter study is that the resistance pathway for CCR5 inhibitors involves changes in the HIV-1 envelope glycoproteins (Env), which are also targets for NAbs. The escape mutants CC101.19 and D1/85.16 were selected for resistance to AD101 and vicriviroc (VVC), respectively, from the primary R5 HIV-1 isolate CC1/85. Each escape mutant was cross-resistant to other small molecule CCR5 inhibitors (aplaviroc, maraviroc, VVC, AD101 and CMPD 167), but sensitive to protein ligands of CCR5: the modified chemokine PSC-RANTES and the humanized MAb PRO-140. The resistant viruses also retained wild-type sensitivity to the nucleoside reverse transcriptase inhibitor (RTI) zidovudine, the non-nucleoside RTI nevirapine, the protease inhibitor atazanavir and other attachment and fusion inhibitors that act independently of CCR5 (BMS-806, PRO-542 and enfuvirtide). Of note is that the escape mutants were more sensitive than the parental CC1/85 isolate to a subset of neutralizing monoclonal antibodies and to some sera from HIV-1-infected people, implying that sequence changes in Env that confer resistance to CCR5 inhibitors can increase the accessibility of some NAb epitopes. The need to preserve NAb resistance may therefore be a constraint upon how escape from CCR5 inhibitors occurs in vivo.

Pugach, Pavel; Ketas, Thomas J.; Michael, Elizabeth [Department of Microbiology and Immunology, Weill Medical College of Cornell University, New York, NY 10065 (United States); Moore, John P. [Department of Microbiology and Immunology, Weill Medical College of Cornell University, New York, NY 10065 (United States)], E-mail: jpm2003@med.cornell.edu

2008-08-01T23:59:59.000Z

10

Molecule nanoweaver  

DOE Patents (OSTI)

A method, apparatus, and system for constructing uniform macroscopic films with tailored geometric assemblies of molecules on the nanometer scale. The method, apparatus, and system include providing starting molecules of selected character, applying one or more force fields to the molecules to cause them to order and condense with NMR spectra and images being used to monitor progress in creating the desired geometrical assembly and functionality of molecules that comprise the films.

Gerald, II; Rex E. (Brookfield, IL); Klingler, Robert J. (Glenview, IL); Rathke, Jerome W. (Homer Glen, IL); Diaz, Rocio (Chicago, IL); Vukovic, Lela (Westchester, IL)

2009-03-10T23:59:59.000Z

11

A resorbable polymeric microreservoir device for controlled release drug delivery  

E-Print Network (OSTI)

The method by which a drug is delivered can have a significant effect on the drug's therapeutic efficacy. Pulsatile delivery of certain drugs and molecules (such as hormones) has been shown to more efficacious than continuous ...

Grayson, Amy Catherine Richards, 1975-

2003-01-01T23:59:59.000Z

12

Prescription Drugs  

NLE Websites -- All DOE Office Websites (Extended Search)

Prescription Drugs Prescription Drugs Prescription Drugs Prescription drug benefits are determined by your medical plan. Contact Prime Therapeutics Prescription drug coverage for retirees Your Blue Cross and Blue Shield of New Mexico (BCBSNM) health plan includes a prescription drug benefit administered by Prime Therapeutics. The cost of the prescription drug plan is included in your medical premiums. Coverage The co-pays for prescription drugs are based on a 3-tier prescription drug benefit. Co-payments are different for formulary or non-formulary, generic, or brand/preferred name. Review the BCBSNM Drug List (pdf) to find out which tier a specific drug falls under. Co-pays Prescription drug co-pays vary from plan to plan. 2013 EPO Summary of Benefits (pdf) 2013 PPO Summary of Benefits (pdf)

13

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Cool Magnetic Molecules Cool Magnetic Molecules Print Wednesday, 25 May 2011 00:00 Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

14

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

15

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

16

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

17

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

18

Cool Magnetic Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Cool Magnetic Molecules Print Cool Magnetic Molecules Print Certain materials are known to heat up or cool down when they are exposed to a changing magnetic field. This is known as the magnetocaloric effect. All magnetic materials exhibit this effect, but in most cases, it is too small to be technologically useful. Recently, however, the search for special molecules with a surprisingly large capacity to keep cool has heated up, driven by environmental and cost considerations as well as by recent improvements in our ability to design, assemble, and probe the structure and chemistry of small molecules. An international collaboration of researchers from Spain, Scotland, and the U.S. has utilized ALS Beamline 11.3.1 (small-molecule crystallography) to characterize the design of such "molecular coolers." The work targets the synthesis of molecular cluster compounds containing many unpaired electrons ("nanomagnets") for applications involving enhanced magnetic refrigeration at very low temperatures.

19

How Water Molecules are Connected  

NLE Websites -- All DOE Office Websites (Extended Search)

Science (Dec. 17, 2004) * *Online subscription needed. How Water Molecules are Connected Water may be the most important molecule on Earth, but our understanding of its properties...

20

Molecules in the Spotlight  

SciTech Connect

SLAC has just unveiled the world's first X-ray laser, the LCLS. This machine produces pulses of X-rays that are ten billion times brighter than those from conventional sources. One of the goals of this machine is to make movies of chemical reactions, including reactions necessary for life and reactions that might power new energy technologies. This public lecture will show the first results from the LCLS. As a first target, we have chosen nitrogen gas, the main component of the air we breathe. Using the unprecedented power of the LCLS X-rays as a blasting torch, we have created new forms of this molecule and with unique electronic arrangements. Please share with us the first insights from this new technology.

Cryan, James

2010-01-26T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

Heterocyclic small molecule peptidomimetics  

E-Print Network (OSTI)

Polymer-supported synthesis of a close analog (i.e. A) of an early lead, a 14- membered ring peptidomimetic D3, was described. The monovalent molecule was attached to different length linkers, and they were then paired sequentially on a triazine scaffold via our previously published methodology to give a small library of bivalent compounds 1 representing all combinations of linkers of the different lengths in a fast and efficient combinatorial manner. Cellular assays identified 1-ss as a TrkA receptor antagonist towards NGF and it was shown to bind TrkA with ~200 nM affinity and retains high selectivity towards TrkA in binding assays. A set of monovalent diketopiperazine (DKP) mimics 4-7 was synthesized efficiently from corresponding dipeptides via intramolecular SN2 cyclization reactions in solution. These DKP compounds contain two amino acid side-chain functionalities to mimic the sequences that occur at “hot-spots” in loop regions. The monovalent mimics were assembled into a library of biotin-labeled bivalent molecules 9 via the combinatorial strategy described above with some modification. In primary screening, compound 9gg showed preferential binding to TrkC receptors in FACScan assay and blocked the trophic activity of NT-3 in TrkC cells at 10 uM in cell survival assay. The preparation of monovalent 1,3,4-oxadizole-based mimics 12 was achieved from corresponding amino acid building blocks on gram scale in a highly efficient solution phase parallel synthesis manner in good yields. These heterocyclic compounds feature various natural amino acid side-chain functionalities including those occuring most frequently at hot-spots such as those of Tyr, Lys, Glu and Ser. Attempts to assemble them into bivalent molecules were done by coupling the monovalent mimics to the triazine scaffold sequentially in solution and simply manipulating the solvent systems. For some reasons, some reactions did not proceed cleanly. Studies have been carried out and the problems were partially solved. The biological activities of these oxadiazoles are under investigation. So far, six compounds have shown activities in four different bioassays. Two different peptidomimetic types that resemble protein A and protein G binding regions were generated and tested as binding factors in affinity columns for purification of IgG. They are cyclic hexapeptides 19, which were prepared via Fmoc- SPPS and solution phase intramoleculer macrocyclization, and heterocycle-based small molecules 22 and 23 featuring a variety of aromatic functionalities generated via solution phase parallel synthesis. Four compounds showed some affinity towards a Fab fragment of IgG in SAR screening, and they were attached to a dendrimer core on a solid support to give four multivalent mimetics 25.

Liu, Jing

2008-12-01T23:59:59.000Z

22

Bugs, Drugs & Smoke  

E-Print Network (OSTI)

burden of drug-resistant TB, including four – China, India,on drug-resistant TB organized by WHO in Beijing, China, inChina, the Democratic Republic of the Congo, Estonia, Ethiopia, Georgia, India, Indonesia, in new drug-

WHO

2012-01-01T23:59:59.000Z

23

Double iterative optimisation for metabolic network-based drug target identification  

Science Conference Proceedings (OSTI)

The goal of drug discovery is to find molecules that manipulate enzymes in order to increase or decrease the production of desired compounds while incurring minimum side-effects. An important part of this problem is the identification of the target ... Keywords: E coli, bioinformatics, data mining, drug discovery, drug target identification, iterative optimisation, metabolic networks, target enzymes

Bin Song; Padmavati Sridhar; Tamer Kahveci; Sanjay Ranka

2009-05-01T23:59:59.000Z

24

Micro-Kelvin cold molecules.  

SciTech Connect

We have developed a novel experimental technique for direct production of cold molecules using a combination of techniques from atomic optical and molecular physics and physical chemistry. The ability to produce samples of cold molecules has application in a broad spectrum of technical fields high-resolution spectroscopy, remote sensing, quantum computing, materials simulation, and understanding fundamental chemical dynamics. Researchers around the world are currently exploring many techniques for producing samples of cold molecules, but to-date these attempts have offered only limited success achieving milli-Kelvin temperatures with low densities. This Laboratory Directed Research and Development project is to develops a new experimental technique for producing micro-Kelvin temperature molecules via collisions with laser cooled samples of trapped atoms. The technique relies on near mass degenerate collisions between the molecule of interest and a laser cooled (micro-Kelvin) atom. A subset of collisions will transfer all (nearly all) of the kinetic energy from the 'hot' molecule, cooling the molecule at the expense of heating the atom. Further collisions with the remaining laser cooled atoms will thermally equilibrate the molecules to the micro-Kelvin temperature of the laser-cooled atoms.

Strecker, Kevin E.; Chandler, David W.

2009-10-01T23:59:59.000Z

25

Life-Changing Drug Design  

NLE Websites -- All DOE Office Websites (Extended Search)

facilities are aimed at designing more effective drugs with fewer side effects. Life-Changing Drug Design One notable example is vemurafenib, a drug designed by...

26

Phase structure of soliton molecules  

Science Conference Proceedings (OSTI)

Temporal optical soliton molecules were recently demonstrated; they potentially allow further increase of data rates in optical telecommunication. Their binding mechanism relies on the internal phases, but these have not been experimentally accessible so far. Conventional frequency-resolved optical gating techniques are not suited for measurement of their phase profile: Their algorithms fail to converge due to zeros both in their temporal and their spectral profile. We show that the VAMPIRE (very advanced method of phase and intensity retrieval of E-fields) method performs reliably. With VAMPIRE the phase profile of soliton molecules has been measured, and further insight into the mechanism is obtained.

Hause, A.; Hartwig, H.; Seifert, B.; Stolz, H.; Boehm, M.; Mitschke, F. [Universitaet Rostock, Institut fuer Physik, Rostock (Germany)

2007-06-15T23:59:59.000Z

27

Orientations of two coupled molecules  

E-Print Network (OSTI)

Orientation states of two coupled polar molecules controlled by laser pulses are studied theoretically. By varying the period of a series of periodically applied laser pulse, transition from regular to chaotic behavior may occur. Schmidt decomposition is used to measure the degree of entanglement. It is found that the entanglement can be enhanced by increasing the strength of laser pulse.

Ying-Yen Liao; Yueh-Nan Chen; Der-San Chuu

2004-09-23T23:59:59.000Z

28

Small-Molecule Inhibition of TNF-alpha  

NLE Websites -- All DOE Office Websites (Extended Search)

Small-Molecule Inhibition of TNF-alpha Tumour necrosis factor is a polypeptide cytokine involved in inflammation and the acute phase response. TNF-alpha is present in larger quantities in persons with rheumatoid arthritis or Crohn's disease. Direct inhibition of TNF-a by the commercial biological agents etanercept (Enbrel), infliximab (Remicade), adalimumab (Humira), has produced significant advances in rheumatoid arthritis treatment and validated the extra-cellular inhibition of this proinflammatory cytokine as an effective therapy. However, despite considerable incentives, viable leads for analogous small-molecule inhibitors of TNF-a have not been reported (1). Such drugs with attendant advantages in manufacturing, patient accessibility, administration, and compliance would represent a major advance in the treatment of TNF-a mediated diseases.

29

Multiphoton dissociation of polyatomic molecules  

SciTech Connect

The dynamics of infrared multiphoton excitation and dissociation of SF/sub 6/ was investigated under collision free conditions by a crossed laser-molecular beam method. In order to understand the excitation mechanism and to elucidate the requirements of laser intensity and energy fluence, a series of experiments were carried out to measure the dissociation yield dependences on energy fluence, vibrational temperature of SF/sub 6/, the pulse duration of the CO/sub 2/ laser and the frequency in both one and two laser experiments. Translational energy distributions of the SF/sub 5/ dissociation product measured by time of flight and angular distributions and the dissociation lifetime of excited SF/sub 6/ as inferred from the observation of secondary dissociation of SF/sub 5/ into SF/sub 4/ and F during the laser pulse suggest that the dynamics of dissociation of excited molecules is dominated by complete energy randomization and rapid intramolecular energy transfer on a nanosecond timescale, and can be adequately described by RRKM theory. An improved phenomenological model including the initial intensity dependent excitation, a rate equation describing the absorption and stimulated emission of single photons, and the unimolecular dissociation of excited molecules is constructed based on available experimental results. The model shows that the energy fluence of the laser determines the excitation of molecules in the quasi-continuum and the excess energy with which molecules dissociate after the laser pulse. The role played by the laser intensity in multiphoton dissociation is more significant than just that of overcoming the intensity dependent absorption in the lowest levels. 63 references.

Schulz, P.A.

1979-10-01T23:59:59.000Z

30

NANODEVICES FOR GENERATING POWER FROM MOLECULES AND ...  

A nanoconverter or nanosensor is disclosed capable of directly generating electricity through physisorption interactions with molecules that are ...

31

Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites  

E-Print Network (OSTI)

Water plays a critical role in ligand-protein interactions. However, it is still challenging to predict accurately not only where water molecules prefer to bind, but also which of those water molecules might be displaceable. The latter is often seen as a route to optimizing affinity of potential drug candidates. Using a protocol we call WaterDock, we show that the freely available AutoDock Vina tool can be used to predict accurately the binding sites of water molecules. WaterDock was validated using data from X-ray crystallography, neutron diffraction and molecular dynamics simulations and correctly predicted 97 % of the water molecules in the test set. In addition, we combined data-mining, heuristic and machine learning techniques to develop probabilistic water molecule classifiers. When applied to WaterDock predictions in the Astex Diverse Set of protein ligand complexes, we could identify whether a water molecule was conserved or displaced to an accuracy of 75%. A second model predicted whether water molecules were displaced by polar groups or by non-polar groups to an accuracy of 80%. These results should prove useful for anyone wishing to undertake rational design of new compounds where the displacement of water molecules is being considered as a route to improved affinity.

Gregory A. Ross; Garrett M. Morris; Philip C. Biggin

2011-01-01T23:59:59.000Z

32

Characterization of Interstellar Organic Molecules  

SciTech Connect

Understanding the origins of life has been one of the greatest dreams throughout history. It is now known that star-forming regions contain complex organic molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), each of which has particular infrared spectral characteristics. By understanding which PAH species are found in specific star-forming regions, we can better understand the biochemistry that takes place in interstellar clouds. Identifying and classifying PAHs is not an easy task: we can only observe a single superposition of PAH spectra at any given astrophysical site, with the PAH species perhaps numbering in the hundreds or even thousands. This is a challenging source separation problem since we have only one observation composed of numerous mixed sources. However, it is made easier with the help of a library of hundreds of PAH spectra. In order to separate PAH molecules from their mixture, we need to identify the specific species and their unique concentrations that would provide the given mixture. We develop a Bayesian approach for this problem where sources are separated from their mixture by Metropolis Hastings algorithm. Separated PAH concentrations are provided with their error bars, illustrating the uncertainties involved in the estimation process. The approach is demonstrated on synthetic spectral mixtures using spectral resolutions from the Infrared Space Observatory (ISO). Performance of the method is tested for different noise levels.

Gencaga, Deniz; Knuth, Kevin H. [University at Albany, Department of Physics, Albany, NY (United States); Carbon, Duane F. [NASA Ames Research Center, NASA Advanced Supercomputing Division, Moffett Field, CA (United States)

2008-11-06T23:59:59.000Z

33

Injectable in Situ Cross-Linking Hydrogels for Local Antifungal Therapy  

E-Print Network (OSTI)

Invasive fungal infections can be devastating, particularly in immunocompromised patients, and difficult to treat with systemic drugs. Furthermore, systemic administration of those medications can have severe side effects. ...

Kohane, Daniel S.

34

Structural Biology Helps Drug Discovery  

NLE Websites -- All DOE Office Websites (Extended Search)

Structural Biology Helps Drug Discovery Print Last year, drug discovery company Plexxikon made front-page news with its highly successful anti-cancer drug, Zelboraf, a product that...

35

Structural Biology Helps Drug Discovery  

NLE Websites -- All DOE Office Websites (Extended Search)

Structural Biology Helps Drug Discovery Structural Biology Helps Drug Discovery Print Thursday, 19 July 2012 11:21 Last year, drug discovery company Plexxikon made front-page news...

36

Electrorheological crystallization of proteins and other molecules  

DOE Patents (OSTI)

An electrorheological crystalline mass of a molecule is formed by dispersing the molecule in a dispersion fluid and subjecting the molecule dispersion to a uniform electrical field for a period of time during which time an electrorheological crystalline mass is formed. Molecules that may be used to form an electrorheological crystalline mass include any organic or inorganic molecule which has a permanent dipole and/or which is capable of becoming an induced dipole in the presence of an electric field. The molecules used to form the electrorheological crystalline mass are preferably macromolecules, such as biomolecules, such as proteins, nucleic acids, carbohydrates, lipoproteins and viruses. Molecules are crystallized by a method in which an electric field is maintained for a period of time after the electrorheological crystalline mass has formed during which time at least some of the molecules making up the electrorheological crystalline mass form a crystal lattice. The three dimensional structure of a molecule is determined by a method in which an electrorheological crystalline mass of the molecule is formed, an X-ray diffraction pattern of the electrorheological crystalline mass is obtained and the three dimensional structure of the molecule is calculated from the X-ray diffraction pattern. 4 figs.

Craig, G.D.; Rupp, B.

1996-06-11T23:59:59.000Z

37

Electrorheological crystallization of proteins and other molecules  

DOE Patents (OSTI)

An electrorheological crystalline mass of a molecule is formed by dispersing the molecule in a dispersion fluid and subjecting the molecule dispersion to a uniform electrical field for a period of time during which time an electrorheological crystalline mass is formed. Molecules that may be used to form an electrorheological crystalline mass include any organic or inorganic molecule which has a permanent dipole and/or which is capable of becoming an induced dipole in the presence of an electric field. The molecules used to form the electrorheological crystalline mass are preferably macromolecules, such as biomolecules, such as proteins, nucleic acids, carbohydrates, lipoproteins and viruses. Molecules are crystallized by a method in which an electric field is maintained for a period of time after the electrorheological crystalline mass has formed during which time at least some of the molecules making up the electrorheological crystalline mass form a crystal lattice. The three dimensional structure of a molecule is determined by a method in which an electrorheological crystalline mass of the molecule is formed, an x-ray diffraction pattern of the electrorheological crystalline mass is obtained and the three dimensional structure of the molecule is calculated from the x-ray diffraction pattern.

Craig, George D. (Lafayette, CA); Rupp, Bernhard (Dublin, CA)

1996-01-01T23:59:59.000Z

38

THREE-CLUSTER NUCLEAR MOLECULES  

E-Print Network (OSTI)

A three-center phenomenological model able to explain, at least from a qualitative point of view, the difference in the observed yield of a particle-accompanied fission and that of binary fission was developed. It is derived from the liquid drop model under the assumption that the aligned configuration, with the emitted particle between the light and heavy fragment is obtained by increasing continuously the separation distance, while the radii of the light fragment and of the light particle are kept constant. During the first stage of the deformation one has a two-center evolution until the neck radius becomes equal to the radius of the emitted particle. Then the three center starts developing by decreasing with the same amount the two tip distances. In such a way a second minimum, typical for a cluster molecule, appears in the deformation energy. Examples are presented for 240 Pu parent nucleus emitting ?-particles and 14 C in a ternary process. 1

D. N. Poenaru; B. Dobrescu; W. Greiner

2000-01-01T23:59:59.000Z

39

Hydrogen Storage by Polylithiated Molecules and  

E-Print Network (OSTI)

We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. CLi4 and OLi2 bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H. Bonding between Li and C or O is strongly polar and H2 molecules attach to the partially charged Li atoms without dissociating, which is favorable for (de)hydrogenation kinetics. CLin and OLim molecules can be chemically bonded to graphene sheets to hinder the aggregation of such molecules. In particular B or Be doped graphene strongly bind the molecules without seriously affecting the hydrogen binding energy. It still leads to a hydrogen storage capacity in the range 5-8.5 wt. % H.

Süleyman Er; Gilles A. De Wijs; Geert Brocks

2009-01-01T23:59:59.000Z

40

Single Molecule Studies of Chromatin  

SciTech Connect

In eukaryotic cells, DNA is packaged as chromatin, a highly ordered structure formed through the wrapping of the DNA around histone proteins, and further packed through interactions with a number of other proteins. In order for processes such as DNA replication, DNA repair, and transcription to occur, the structure of chromatin must be remodeled such that the necessary enzymes can access the DNA. A number of remodeling enzymes have been described, but our understanding of the remodeling process is hindered by a lack of knowledge of the fine structure of chromatin, and how this structure is modulated in the living cell. We have carried out single molecule experiments using atomic force microscopy (AFM) to study the packaging arrangements in chromatin from a variety of cell types. Comparison of the structures observed reveals differences which can be explained in terms of the cell type and its transcriptional activity. During the course of this project, sample preparation and AFM techniques were developed and optimized. Several opportunities for follow-up work are outlined which could provide further insight into the dynamic structural rearrangements of chromatin.

Jeans, C; Thelen, M P; Noy, A

2006-02-06T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

SLAC National Accelerator Laboratory - Forces Within Molecules...  

NLE Websites -- All DOE Office Websites (Extended Search)

diamondoids, which are molecule-sized diamonds pioneered by SIMES researchers. Ethane, propane and octane are familiar alkanes that have backbones of two, three and eight carbon...

42

Available Technologies: Self-Assembling Small Molecule ...  

... “Efficient Small Molecule Bulk Heterojunction Solar Cells with High Fill Factors via Pyrene-Directed Molecular Self-Assembly,” Adv. Mater. 2011, ...

43

Microwave Spectra of Molecules of Astrophysical Interest. ...  

Science Conference Proceedings (OSTI)

Page 1. Microwave Spectra of Molecules of Astrophysical Interest. XXVI. Acetic Acid „CH3COOH… ... 100 3. Acetic Acid Spectral Tables. . . . . ...

2012-04-17T23:59:59.000Z

44

Single Molecule Fluorescence Measurements of Nanoscale ...  

Science Conference Proceedings (OSTI)

... Understanding where the acid molecules are formed and where they subsequently diffuse is essential in optimizing the ... Facilities/Tools Used: ...

2013-06-28T23:59:59.000Z

45

Chemical biology drug discovery  

E-Print Network (OSTI)

Keywords Chemical biology drug discovery high-throughput screening protein ligands proteases novel chemical and biochemical methods for the identification and optimization of protein ligands us of pro- tein ligands. Results of this research are translated into protein-specific, chemical probes

Schüler, Axel

46

Parabolic Molecules Philipp Grohs and Gitta Kutyniok  

E-Print Network (OSTI)

Parabolic Molecules Philipp Grohs and Gitta Kutyniok June 9, 2012 Abstract Anisotropic decompositions using representation systems based on parabolic scaling such as curve- lets or shearlets have of the notion of parabolic molecules, we aim to provide a comprehensive framework which includes customarily

Kutyniok, Gitta

47

Chiral Isotropic Liquids from Achiral Molecules  

SciTech Connect

A variety of simple bent-core molecules exhibit smectic liquid crystal phases of planar fluid layers that are spontaneously both polar and chiral in the absence of crystalline order. We found that because of intralayer structural mismatch, such layers are also only marginally stable against spontaneous saddle splay deformation, which is incompatible with long-range order. This results in macroscopically isotropic fluids that possess only short-range orientational and positional order, in which the only macroscopically broken symmetry is chirality - even though the phases are formed from achiral molecules. Their conglomerate domains exhibit optical rotatory powers comparable to the highest ever found for isotropic fluids of chiral molecules.

L Hough; M Spannuth; M Nakata; D Coleman; C Jones; G Dantlgraber; C Tschierske; J Watanabe; N Clark; et al.

2011-12-31T23:59:59.000Z

48

Size adjustable separation of biologically active molecules  

E-Print Network (OSTI)

Separation of biologically active molecules (BAM's) is a problem for the pharmaceutical and biotechnology industries. Current technologies addressing this problem require too many techniques, toxic additives, and time to ...

Gutierrez, Mauricio R. (Mauricio Roberto)

2004-01-01T23:59:59.000Z

49

California Initiative for Large Molecule Sustainable Fuels  

E-Print Network (OSTI)

California Initiative for Large Molecule Sustainable Fuels Transportation Energy Research PIER these fuels stands in the way of California's energy independence. Liquid fuels produced from biomass have California's preeminence in this field of technology, creating green jobs through these technologies

50

Final Report: Cooling Molecules with Laser Light  

SciTech Connect

Certain diatomic molecules are disposed to laser cooling in the way successfully applied to certain atoms and that ushered in a revolution in ultracold atomic physics, an identification first made at Los Alamos and which took root during this program. Despite their manipulation into numerous achievements, atoms are nonetheless mundane denizens of the quantum world. Molecules, on the other hand, with their internal degrees of freedom and rich dynamical interplay, provide considerably more complexity. Two main goals of this program were to demonstrate the feasibility of laser-cooling molecules to the same temperatures as laser-cooled atoms and introduce a means for collecting laser-cooled molecules into dense ensembles, a foundational start of studies and applications of ultracold matter without equivalence in atomic systems.

Di Rosa, Michael D. [Los Alamos National Laboratory

2012-05-08T23:59:59.000Z

51

Recovery of tritium from tritiated molecules  

DOE Patents (OSTI)

This invention relates to the recovery of tritium from various tritiated molecules by reaction with uranium. More particularly, the invention relates to the recovery of tritium from tritiated molecules by reaction with uranium wherein the reaction is conducted in a reactor which permits the reaction to occur as a moving front reaction from the point where the tritium enters the reactor charged with uranium down the reactor until the uranium is exhausted.

Swansiger, W.A.

1984-10-17T23:59:59.000Z

52

Sol-gel method for encapsulating molecules  

DOE Patents (OSTI)

A method for encapsulating organic molecules, and in particular, biomolecules using sol-gel chemistry. A silica sol is prepared from an aqueous alkali metal silicate solution, such as a mixture of silicon dioxide and sodium or potassium oxide in water. The pH is adjusted to a suitably low value to stabilize the sol by minimizing the rate of siloxane condensation, thereby allowing storage stability of the sol prior to gelation. The organic molecules, generally in solution, is then added with the organic molecules being encapsulated in the sol matrix. After aging, either a thin film can be prepared or a gel can be formed with the encapsulated molecules. Depending upon the acid used, pH, and other processing conditions, the gelation time can be from one minute up to several days. In the method of the present invention, no alcohols are generated as by-products during the sol-gel and encapsulation steps. The organic molecules can be added at any desired pH value, where the pH value is generally chosen to achieve the desired reactivity of the organic molecules. The method of the present invention thereby presents a sufficiently mild encapsulation method to retain a significant portion of the activity of the biomolecules, compared with the activity of the biomolecules in free solution.

Brinker, C. Jeffrey (Albuquerque, NM); Ashley, Carol S. (Albuquerque, NM); Bhatia, Rimple (Albuquerque, NM); Singh, Anup K. (San Francisco, CA)

2002-01-01T23:59:59.000Z

53

Biomimetic Dye Molecules for Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Dye Molecules for Solar Cells Print Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell adoption. Though solar cells can use energy directly from the Sun to produce electricity that can be converted efficiently into other kinds of energy, they are currently too costly to compete with traditional (polluting) energy sources. The most cost-effective solar cells are not high-end, high-efficiency single-crystal devices, but rather low-end cells based on organic molecules or conducting polymers. Vital information for making organic solar cells more competitive for widespread implementation was obtained using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy performed at ALS Beamline 8.0.1. The relevant energy levels of biomimetic dye molecules were mapped out systematically by determining their unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of photovoltaic power generation by allowing a wide variety of chemical modifications and combinations with inorganic nanocrystals.

54

Biomimetic Dye Molecules for Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Dye Molecules for Solar Cells Print Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell adoption. Though solar cells can use energy directly from the Sun to produce electricity that can be converted efficiently into other kinds of energy, they are currently too costly to compete with traditional (polluting) energy sources. The most cost-effective solar cells are not high-end, high-efficiency single-crystal devices, but rather low-end cells based on organic molecules or conducting polymers. Vital information for making organic solar cells more competitive for widespread implementation was obtained using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy performed at ALS Beamline 8.0.1. The relevant energy levels of biomimetic dye molecules were mapped out systematically by determining their unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of photovoltaic power generation by allowing a wide variety of chemical modifications and combinations with inorganic nanocrystals.

55

Biomimetic Dye Molecules for Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Dye Molecules for Solar Cells Print Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell adoption. Though solar cells can use energy directly from the Sun to produce electricity that can be converted efficiently into other kinds of energy, they are currently too costly to compete with traditional (polluting) energy sources. The most cost-effective solar cells are not high-end, high-efficiency single-crystal devices, but rather low-end cells based on organic molecules or conducting polymers. Vital information for making organic solar cells more competitive for widespread implementation was obtained using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy performed at ALS Beamline 8.0.1. The relevant energy levels of biomimetic dye molecules were mapped out systematically by determining their unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of photovoltaic power generation by allowing a wide variety of chemical modifications and combinations with inorganic nanocrystals.

56

Biomimetic Dye Molecules for Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Dye Molecules for Solar Cells Print Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell adoption. Though solar cells can use energy directly from the Sun to produce electricity that can be converted efficiently into other kinds of energy, they are currently too costly to compete with traditional (polluting) energy sources. The most cost-effective solar cells are not high-end, high-efficiency single-crystal devices, but rather low-end cells based on organic molecules or conducting polymers. Vital information for making organic solar cells more competitive for widespread implementation was obtained using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy performed at ALS Beamline 8.0.1. The relevant energy levels of biomimetic dye molecules were mapped out systematically by determining their unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of photovoltaic power generation by allowing a wide variety of chemical modifications and combinations with inorganic nanocrystals.

57

Biomimetic Dye Molecules for Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Dye Molecules for Solar Cells Print Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell adoption. Though solar cells can use energy directly from the Sun to produce electricity that can be converted efficiently into other kinds of energy, they are currently too costly to compete with traditional (polluting) energy sources. The most cost-effective solar cells are not high-end, high-efficiency single-crystal devices, but rather low-end cells based on organic molecules or conducting polymers. Vital information for making organic solar cells more competitive for widespread implementation was obtained using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy performed at ALS Beamline 8.0.1. The relevant energy levels of biomimetic dye molecules were mapped out systematically by determining their unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of photovoltaic power generation by allowing a wide variety of chemical modifications and combinations with inorganic nanocrystals.

58

Biomimetic Dye Molecules for Solar Cells  

NLE Websites -- All DOE Office Websites (Extended Search)

Biomimetic Dye Molecules for Solar Cells Print Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell adoption. Though solar cells can use energy directly from the Sun to produce electricity that can be converted efficiently into other kinds of energy, they are currently too costly to compete with traditional (polluting) energy sources. The most cost-effective solar cells are not high-end, high-efficiency single-crystal devices, but rather low-end cells based on organic molecules or conducting polymers. Vital information for making organic solar cells more competitive for widespread implementation was obtained using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy performed at ALS Beamline 8.0.1. The relevant energy levels of biomimetic dye molecules were mapped out systematically by determining their unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of photovoltaic power generation by allowing a wide variety of chemical modifications and combinations with inorganic nanocrystals.

59

Molecule Nanoweaver Creates High-Tech Medical Patches and Multilayered...  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecule Nanoweaver Creates High-Tech Medical Patches and Multilayered Capsules Technology available for licensing: Molecule Nanoweaver, a unique tool that can be used as both a...

60

Allosteric Modulation of DNA by Small Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Allosteric Modulation of DNA by Small Allosteric Modulation of DNA by Small Molecules Signals originating at the cell surface are conveyed by a complex system of interconnected signaling pathways to the nucleus. They converge at transcription factors, which in turn regulate the transcription of sets of genes that result in the gene expression. Many human diseases are caused by dysregulated gene expression and the oversupply of transcription factors may be required for the growth and metastatic behavior of human cancers. Cell permeable small molecules that can be programmed to disrupt transcription factor-DNA interfaces could silence aberrant gene expression pathways. Pyrrole-imidazole polyamides are DNA minor groove binding small molecules that are programmable for a large repertoire of DNA motifs.

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

Opto-Electrical Cooling of Polar Molecules  

E-Print Network (OSTI)

We present an opto-electrical cooling scheme for polar molecules based on a Sisyphus-type cooling cycle in suitably tailored electric trapping fields. Dissipation is provided by spontaneous vibrational decay in a closed level scheme found in symmetric-top rotors comprising six low-field-seeking rovibrational states. A generic trap design is presented. Suitable molecules are identified with vibrational decay rates on the order of 100Hz. A simulation of the cooling process shows that the molecular temperature can be reduced from 1K to 1mK in approximately 10s. The molecules remain electrically trapped during this time, indicating that the ultracold regime can be reached in an experimentally feasible scheme.

M. Zeppenfeld; M. Motsch; P. W. H. Pinkse; G. Rempe

2009-04-27T23:59:59.000Z

62

Opto-Electrical Cooling of Polar Molecules  

E-Print Network (OSTI)

We present an opto-electrical cooling scheme for polar molecules based on a Sisyphus-type cooling cycle in suitably tailored trapping electric fields. Dissipation is provided by spontaneous infrared decay in a closed level scheme found in symmetric-top rotors comprising six low-field-seeking rovibrational states. A generic trap design is presented. Suitable molecules are identified with vibrational decay rates on the order of 100Hz. A simulation of the cooling process shows that the molecular temperature can be reduced from 1K to 1mK in approximately 10s. The molecules remain electrically trapped during this time, indicating that the ultracold regime can be reached in an experimentally feasible scheme.

Zeppenfeld, M; Pinkse, P W H; Rempe, G

2009-01-01T23:59:59.000Z

63

UIC Developing Drug for SARS  

NLE Websites -- All DOE Office Websites (Extended Search)

but their backbones. When viruses mutate, as they frequently do, thwarting the action of drugs, the mutations typically occur in these sidechains. "By targeting the backbone, we...

64

Mexico Border HIV Drug abuse  

E-Print Network (OSTI)

Ó The Author(s) 2011. This article is published with open access at Springerlink.com Abstract We examined correlates of ever injecting drugs in Mexico among residents of San Diego, California. From 2007 to 2010, injecting drug users (IDUs) in San Diego underwent an interviewer-administered survey. Logistic regression identified correlates of injection drug use in Mexico. Of 302 IDUs, 38 % were Hispanic, 72 % male and median age was 37; 27 % ever injected in Mexico; 43% reported distributive syringe sharing there. Factors independently associated with ever injecting drugs in Mexico included being younger at first injection, injecting heroin, distributive syringe sharing at least half of the time, and transporting drugs over the last 6 months. One-quarter of IDUs reported ever injecting drugs in Mexico, among whom syringe sharing was common, suggesting possible mixing between IDUs in the Mexico-US border region. Prospective studies should monitor trends in cross-border drug use in light of recent Mexican drug policy reforms partially decriminalizing drug possession.

Tyson Volkmann; Sanghyuk S. Shin; Richard S. Garfein; Irina Artamanova; Steffanie A. Strathdee; T. Volkmann; S. S. Shin; R. S. Garfein; R. A. Pollini; K. D. Wagner; I. Artamanova; S. A. Strathdee; T. L. Patterson

2011-01-01T23:59:59.000Z

65

Cold Light from Hot Atoms and Molecules  

Science Conference Proceedings (OSTI)

The introduction of rare earth atoms and molecules into lighting discharges led to great advances in efficacy of these lamps. Atoms such as Dy, Ho and Ce provide excellent radiation sources for lighting applications, with rich visible spectra, such that a suitable combination of these elements can provide high quality white light. Rare earth molecules have also proved important in enhancing the radiation spectrum from phosphors in fluorescent lamps. This paper reviews some of the current aspects of lighting research, particularly rare earth chemistry and radiation, and the associated fundamental atomic and molecular data.

Lister, Graeme [OSRAM SYLVANIA, CRSL, 71 Cherry Hill Drive, Beverly, MA (United States); Curry, John J. [National Institute of Standards and Technology, Gaithersburg, MD (United States)

2011-05-11T23:59:59.000Z

66

Tunable Holstein model with cold polar molecules  

E-Print Network (OSTI)

We show that an ensemble of polar molecules trapped in an optical lattice can be considered as a controllable open quantum system. The coupling between collective rotational excitations and the motion of the molecules in the lattice potential can be controlled by varying the strength and orientation of an external DC electric field as well as the intensity of the trapping laser. The system can be described by a generalized Holstein Hamiltonian with tunable parameters and can be used as a quantum simulator of excitation energy transfer and polaron phenomena. We show that the character of excitation energy transfer can be modified by tuning experimental parameters.

Felipe Herrera; Roman V. Krems

2010-10-08T23:59:59.000Z

67

Drug Detection Study  

Office of Scientific and Technical Information (OSTI)

ORISE-07-NSEM-0544 ORISE-07-NSEM-0544 U.S. Department of Energy Office of Health, Safety and Security Office of Security Policy Drug Retention Times Center for Human Reliability Studies Oak Ridge Institute for Science and Education Operated by Oak Ridge Associated Universities For the U.S. Department of Energy Oak Ridge Associated Universities (ORAU) is a university consortium leveraging the scientific strength of major research institutions to advance science and education by partnering with national laboratories, government agencies, and private industry. ORAU manages the Oak Ridge Institute for Science and Education for the U.S. Department of Energy. The Oak Ridge Institute for Science and Education (ORISE) is a U.S. Department of Energy institute focusing on

68

Adsorption of small molecules on graphene  

Science Conference Proceedings (OSTI)

We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing ... Keywords: Adsorption, Graphene

O. Leenaerts; B. Partoens; F. M. Peeters

2009-04-01T23:59:59.000Z

69

PHOTOELECTRON SPECTROSCOPY OF HEAVY ATOMS AND MOLECULES  

E-Print Network (OSTI)

1120 (1962). pressure data for SnS. Vapor C. Sirayama, Y.Molecule Geo GeS GeSe GeTe Sns SnSe SnTe v"(cm ) a T(°C) N lobtained the GeS, GeSe, SnS, and SnSe samples from Research

White, M.G.

2010-01-01T23:59:59.000Z

70

Double?Quantum Light Scattering by Molecules  

Science Conference Proceedings (OSTI)

Double?quantum light scattering by a system of molecules is discussed in this paper. Expressions have been obtained for the scattered light intensity considering both the coherent and incoherent contributions. In that coherent contributions are also considered in this treatment

R. Bersohn; Yoh?Han Pao; H. L. Frisch

1966-01-01T23:59:59.000Z

71

Microfabricated injectable drug delivery system  

DOE Patents (OSTI)

A microfabricated, fully integrated drug delivery system capable of secreting controlled dosages of multiple drugs over long periods of time (up to a year). The device includes a long and narrow shaped implant with a sharp leading edge for implantation under the skin of a human in a manner analogous to a sliver. The implant includes: 1) one or more micromachined, integrated, zero power, high and constant pressure generating osmotic engine; 2) low power addressable one-shot shape memory polymer (SMP) valves for switching on the osmotic engine, and for opening drug outlet ports; 3) microfabricated polymer pistons for isolating the pressure source from drug-filled microchannels; 4) multiple drug/multiple dosage capacity, and 5) anisotropically-etched, atomically-sharp silicon leading edge for penetrating the skin during implantation. The device includes an externally mounted controller for controlling on-board electronics which activates the SMP microvalves, etc. of the implant.

Krulevitch, Peter A. (Pleasanton, CA); Wang, Amy W. (Oakland, CA)

2002-01-01T23:59:59.000Z

72

Doppler cooling three-electronic-level molecules  

E-Print Network (OSTI)

Analogous to the extension of laser cooling techniques from two-level to three-level atoms, Doppler cooling of molecules with an intermediate electronic state is considered. In particular, we use a rate-equation approach to simulate cooling of SiO+, in which population buildup in the intermediate state is prevented by its short lifetime. We determine that Doppler cooling of SiO+ can be accomplished without optically repumping from the intermediate state, at the cost of causing undesirable parity flips and rotational diffusion. Since the necessary repumping would require a large number of continuous-wave lasers, optical pulse shaping of a femtosecond laser is proposed as an attractive alternative. Other candidate three-electron-level molecules are also discussed.

Nguyen, J H V

2010-01-01T23:59:59.000Z

73

Automated imaging system for single molecules  

SciTech Connect

There is provided a high throughput automated single molecule image collection and processing system that requires minimal initial user input. The unique features embodied in the present disclosure allow automated collection and initial processing of optical images of single molecules and their assemblies. Correct focus may be automatically maintained while images are collected. Uneven illumination in fluorescence microscopy is accounted for, and an overall robust imaging operation is provided yielding individual images prepared for further processing in external systems. Embodiments described herein are useful in studies of any macromolecules such as DNA, RNA, peptides and proteins. The automated image collection and processing system and method of same may be implemented and deployed over a computer network, and may be ergonomically optimized to facilitate user interaction.

Schwartz, David Charles; Runnheim, Rodney; Forrest, Daniel

2012-09-18T23:59:59.000Z

74

Frostbite Theater - Static Electricity Experiments - Polar Molecules  

NLE Websites -- All DOE Office Websites (Extended Search)

Big Sparks, Little Sparks! Big Sparks, Little Sparks! Previous Video (Big Sparks, Little Sparks!) Frostbite Theater Main Index Next Video (Static Electricity and Bubbles!) Static Electricity and Bubbles! Polar Molecules What happens when an electrically charged object is brought near a stream of water? This is an easy experiment you can do yourself that shows that water molecules are polar! [ Show Transcript ] Announcer: Frostbite Theater presents... Cold Cuts! No baloney! Joanna and Steve: Just science! Joanna: Hi! I'm Joanna! Steve: And I'm Steve! Joanna: And this is a piece of PVC pipe! Steve: And this is a plastic cup that has a hole drilled into the bottom of it. So, when I fill it with water, it leaks out of the bottom. Joanna: If I charge the pipe, and then bring it close to the stream of

75

Development of the EPRI Magnetic Molecules Technology  

Science Conference Proceedings (OSTI)

This report describes the work to date on development of Magnetic Molecules, a new technology for the selective removal of radioactive and other contaminants from liquid wastes and process solutions at nuclear power plants. Following an initial proof of principle test demonstrating the viability of the concept, EPRI has filed a patent application. This report describes the work completed during the first half of the EPRI program to establish this technology.

2004-11-15T23:59:59.000Z

76

Electric dipole rovibrational transitions in HD molecule  

E-Print Network (OSTI)

The rovibrational electric dipole transitions in the ground electronic state of the HD molecule are studied. A simple, yet rigorous formula is derived for the transition rates in terms of the electric dipole moment function $D(R)$, which is calculated in a wide range of $R$. Our numerical results for transition rates are in moderate agreement with experiments and previous calculations, but are at least an order of magnitude more accurate.

Pachucki, Krzysztof

2008-01-01T23:59:59.000Z

77

Computer-Aided Drug Target Search  

E-Print Network (OSTI)

Identification of the unknown targets of drugs, investigative drugs and herbal ingredients is an important task in drug discovery. It can potentially help in several aspects including: (1) determination of unknown therapeutic ...

Chen, Yuzong

78

Using a shallow linguistic kernel for drug-drug interaction extraction  

Science Conference Proceedings (OSTI)

A drug-drug interaction (DDI) occurs when one drug influences the level or activity of another drug. Information Extraction (IE) techniques can provide health care professionals with an interesting way to reduce time spent reviewing the literature for ... Keywords: Biomedical information extraction, Drug-drug interactions, Machine learning, MetaMap, Patient safety, Shallow linguistic kernel, Unified medical language system

Isabel Segura-Bedmar; Paloma MartíNez; Cesar De Pablo-SáNchez

2011-10-01T23:59:59.000Z

79

Neutrino Spectroscopy with Atoms and Molecules  

E-Print Network (OSTI)

We give a comprehensive account of our proposed experimental method of using atoms or molecules in order to measure parameters of neutrinos still undetermined; the absolute mass scale, the mass hierarchy pattern (normal or inverted), the neutrino mass type (Majorana or Dirac), and the CP violating phases including Majorana phases. There are advantages of atomic targets, due to the closeness of available atomic energies to anticipated neutrino masses, over nuclear target experiments. Disadvantage of using atomic targets, the smallness of rates, is overcome by the macro-coherent amplification mechanism. The atomic or molecular process we use is a cooperative deexcitation of a collective body of atoms in a metastable level |e> emitting a neutrino pair and a photon; |e> -> |g> + gamma + nu_i nu_j where nu_i's are neutrino mass eigenstates. The macro-coherence is developed by trigger laser irradiation. We discuss aspects of the macro-coherence development by setting up the master equation for the target quantum state and propagating electric field. With a choice of heavy target atom or molecule such as Xe or I_2 that has a large M1 x E1 matrix element between |e> and |g>, we show that one can determine three neutrino masses along with the mass hierarchy pattern by measuring the photon spectral shape. If one uses a target of available energy of a fraction of 1 eV, Majorana CP phases may be determined. Our master equation, when applied to E1 x E1 transition such as pH_2 vibrational transition Xv=1 -> 0, can describe explosive PSR events in which most of the energy stored in |e> is released within a few nanoseconds. The present paper is intended to be self-contained explaining some details related theoretical works in the past, and further reports new simulations and our ongoing experimental efforts of the project to realize the neutrino mass spectroscopy using atoms/molecules.

Atsushi Fukumi; Susumu Kuma; Yuki Miyamoto; Kyo Nakajima; Itsuo Nakano; Hajime Nanjo; Chiaki Ohae; Noboru Sasao; Minoru Tanaka; Takashi Taniguchi; Satoshi Uetake; Tomonari Wakabayashi; Takuya Yamaguchi; Akihiro Yoshimi; Motohiko Yoshimura

2012-11-21T23:59:59.000Z

80

Atom-molecule conversion with particle losses  

E-Print Network (OSTI)

Based on the mean-field approximation and the phase space analysis, we study the dynamics of an atom-molecule conversion system subject to particle loss. Starting from the many-body dynamics described by a master equation, an effective nonlinear Schr\\"odinger equation is introduced. The classical phase space is then specified and classified by fixed points. The boundary, which separate different dynamical regimes have been calculated and discussed. The effect of particle loss on the conversion efficiency and the self-trapping is explored.

B. Cui; L. C. Wang; X. X. Yi

2011-03-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

Modeling and analysis of single-molecule experiments  

E-Print Network (OSTI)

Single molecule experiments offer a unique window into the molecular world. This window allows us to distinguish the behaviors of individual molecules from the behavior of bulk by observing rare events and heterogeneity ...

Witkoskie, James B

2005-01-01T23:59:59.000Z

82

Nanofluidic system for single molecule manipulation and analysis  

E-Print Network (OSTI)

This thesis focuses on characterizing and controlling the translocation of single 48.5 kbp [lambda]-DNA molecules through an artificial nanopore with the objective of enabling multiple measurements on the same molecule. ...

Sen, Yi-Heng

2008-01-01T23:59:59.000Z

83

Programmable motion and patterning of molecules on solid surfaces  

E-Print Network (OSTI)

) Adsorbed on a solid surface, a molecule can migrate and carry an electric dipole moment. A nonuniform electric field can direct the motion of the molecule. A collection of the same molecules may aggregate and programmable molec- ular cars. This paper develops a phase field model to simulate the molecular motion

Suo, Zhigang

84

Analysis of Assembly Bill 369: Prescription Drugs  

E-Print Network (OSTI)

health treatment; prescription drugs; rehabilitative and habilitative services and devices; laboratory

California Health Benefits Review Program (CHBRP)

2011-01-01T23:59:59.000Z

85

Drug Use and Drug Policy in a Prohibition Regime  

E-Print Network (OSTI)

Heroin/opiates MacCoun and Martin - 2/4/2008 - 41 Otherstory_268000326.html. MacCoun and Martin - 2/4/2008 - 29Toward a drugs MacCoun and Martin - 2/4/2008 - 32 and crime

MacCoun, Robert; Martin, Karin D.

2008-01-01T23:59:59.000Z

86

Quantum Monte Carlo for vibrating molecules  

SciTech Connect

Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H{sub 2}O and C{sub 3} vibrational states, using 7 PES`s, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H{sub 2}O and C{sub 3}. In order to construct accurate trial wavefunctions for C{sub 3}, the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C{sub 3} the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C{sub 3} PES`s suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies.

Brown, W.R. [Univ. of California, Berkeley, CA (United States). Chemistry Dept.]|[Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.

1996-08-01T23:59:59.000Z

87

Polar molecules near superconducting resonators: a coherent, all-electrical, molecule-mesoscopic interface  

E-Print Network (OSTI)

The challenge of building a scalable quantum processor requires consolidation of the conflicting requirements of achieving coherent control and preservation of quantum coherence in a large scale quantum system. Moreover, the system should be compatible with miniaturization and integration of quantum circuits. Mesoscopic solid state systems such as superconducting islands and quantum dots feature robust control techniques using local electrical signals and self-evident scaling based on advances in fabrication; however, in general the quantum states of solid state devices tend to decohere rapidly. In contrast, quantum optical systems based on trapped ions and neutral atoms exhibit dramatically better coherence properties, while miniaturization of atomic and molecular systems, and their integration with mesoscopic electrical circuits, remains an important challenge. Below we describe methods for the integration of a single particle system -- an isolated polar molecule -- with mesoscopic solid state devices in a way that produces robust, coherent, quantum-level control. The methods described include the trapping, cooling, detection, coherent manipulation and quantum coupling of isolated polar molecules at sub-micron dimensions near cryogenic stripline microwave resonators. We show that electrostatically trapped polar molecules can exhibit strong confinement and fast, purely electrical gate control. Furthermore, the effect of electrical noise sources, a key issue in quantum information processing, can be suppressed to very low levels via appropriate preparation and manipulation of the polar molecules. Our setup provides a scalable cavity QED-type quantum computer architecture, where entanglement of distant qubits stored in long-lived rotational molecular states is achieved via exchange of microwave photons.

A. Andre; D. DeMille; J. M. Doyle; M. D. Lukin; S. E. Maxwell; P. Rabl; R. Schoelkopf; P. Zoller

2006-05-23T23:59:59.000Z

88

Metastable Helium Molecules as Tracers in Superfluid {sup 4}He  

SciTech Connect

Metastable helium molecules generated in a discharge near a sharp tungsten tip immersed in superfluid {sup 4}He are imaged using a laser-induced-fluorescence technique. By pulsing the tip, a small cloud of He{sub 2}* molecules is produced. We can determine the normal-fluid velocity in a heat-induced counterflow by tracing the position of a single molecule cloud. As we run the tip in continuous field-emission mode, a normal-fluid jet from the tip is generated and molecules are entrained in the jet. A focused 910 nm pump laser pulse is used to drive a small group of molecules to the first excited vibrational level of the triplet ground state. Subsequent imaging of the tagged molecules with an expanded 925 nm probe laser pulse allows us to measure the flow velocity of the jet. The techniques we developed provide new tools in quantitatively studying the normal fluid flow in superfluid helium.

Guo, W.; Wright, J. D.; Cahn, S. B.; Nikkel, J. A.; McKinsey, D. N. [Physics Department, Yale University, New Haven, Connecticut 06515 (United States)

2009-06-12T23:59:59.000Z

89

Quantum Monte Carlo for atoms and molecules  

DOE Green Energy (OSTI)

The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H{sub 2}, LiH, Li{sub 2}, and H{sub 2}O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li{sub 2}, and H{sub 2}O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations, the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions.

Barnett, R.N.

1989-11-01T23:59:59.000Z

90

Geometrical terms in the effective Hamiltonian for rotor molecules  

E-Print Network (OSTI)

An analogy between asymmetric rotor molecules and anisotropic cosmology can be used to calculate new centrifugal distortion terms in the effective potential of asymmetric rotor molecules which have no internal 3-fold symmetry. The torsional potential picks up extra $\\cos\\alpha$ and $\\cos2\\alpha$ contributions, which are comparable to corrections to the momentum terms in methanol and other rotor molecules with isotope replacements.

Moss, Ian G

2013-01-01T23:59:59.000Z

91

Geometrical terms in the effective Hamiltonian for rotor molecules  

E-Print Network (OSTI)

An analogy between asymmetric rotor molecules and anisotropic cosmology can be used to calculate new centrifugal distortion terms in the effective potential of asymmetric rotor molecules which have no internal 3-fold symmetry. The torsional potential picks up extra $\\cos\\alpha$ and $\\cos2\\alpha$ contributions, which are comparable to corrections to the momentum terms in methanol and other rotor molecules with isotope replacements.

Ian G. Moss

2013-03-25T23:59:59.000Z

92

Packaging for a drug delivery microelectromechanical system  

E-Print Network (OSTI)

Local drug delivery is a fast expanding field, and has been a center of attention for researchers in medicine in the last decade. Its advantages over systemic drug delivery are clear in cancer therapy, with localized tumors. ...

Ho Duc, Hong Linh, 1978-

2005-01-01T23:59:59.000Z

93

Molecule Nanoweaver Creates High-Tech Medical Patches  

closely to ensure that fabrication is done correctly. For example, the Molecule Nanoweaver could be used to optimize and produce a heart muscle ...

94

Nanopost Arrays Anchor Molecules, Improve Ion Yields for Laser ...  

Biomass and Biofuels ... mirrors, or a sharpened optical fiber are used to direct the laser radiation at the posts and the target molecules.

95

'Micro-boxes' of Water Used to Study Single Molecules  

Science Conference Proceedings (OSTI)

... tweezers to move droplets together to fuse them and mix their contents ... dye and protein molecules, and observing the transfer of energy from one ...

2013-08-08T23:59:59.000Z

96

Sequencing single molecules using surface-enhanced Raman ...  

Energy Analysis; Energy Storage; Geothermal; Hydrogen and Fuel Cell; Hydropower, Wave and Tidal; ... Events; Sequencing single molecules using surface-enhanced Raman ...

97

Unpeeling Atoms and Molecules from the Inside Out | Advanced...  

NLE Websites -- All DOE Office Websites (Extended Search)

under Extreme Pressure Quick-Change Molecules Caught in the Act The Molecular Mechanics of Hearing and Deafness Cementing the Structure of CSHs Science Highlights Archives:...

98

Nanopost Arrays Anchor Molecules, Improve Ion Yields for Laser ...  

ORNL 2011-G00228/jcn UT-B ID 200902284 09.2011 Nanopost Arrays Anchor Molecules, Improve Ion Yields for Laser Mass Spectrometry Technology Summary

99

Researchers use light to create rare uranium molecule  

NLE Websites -- All DOE Office Websites (Extended Search)

to create rare uranium molecule Uranium nitride materials show promise as advanced nuclear fuels due to their high density, high stability, and high thermal conductivity. July...

100

Imaging individual mRNA molecules using multiple  

E-Print Network (OSTI)

at their 3¢ termini to detect individual mRNA molecules. We constructed a doxycycline-controlled gene GFP 3

van Oudenaarden, Alexander

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


101

Microfluidic systems for continuous crystallization of small organic molecules  

E-Print Network (OSTI)

This thesis presents one of the first demonstrations of continuous crystallization in microfluidic devices, and illustrates their use for various applications related to crystallization of small organic molecules. ...

Sultana, Mahmooda

2010-01-01T23:59:59.000Z

102

Intergrated Drug Testing System, PIA, Bechtel Jacobs C ompany...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Intergrated Drug Testing System, PIA, Bechtel Jacobs C ompany, LLC Intergrated Drug Testing System, PIA, Bechtel Jacobs C ompany, LLC Intergrated Drug Testing System, PIA, Bechtel...

103

The pipeline and future of drug development in schizophrenia  

E-Print Network (OSTI)

The Pipeline and Future of Drug Development in SchizophreniaThe Drug Discovery Pipeline in Schizophrenia Keywords:discuss the current pipeline of drugs for schizophrenia,

Gray, J A; Roth, B L

2007-01-01T23:59:59.000Z

104

Shedding Light on Protein Drug Interactions | Advanced Photon Source  

NLE Websites -- All DOE Office Websites (Extended Search)

Science Highlights Archives: 2013 | 2012 | 2011 | 2010 Science Highlights Archives: 2013 | 2012 | 2011 | 2010 2009 | 2008 | 2007 | 2006 2005 | 2004 | 2003 | 2002 2001 | 2000 | 1998 | Subscribe to APS Science Highlights rss feed Shedding Light on Protein Drug Interactions JANUARY 23, 2008 Bookmark and Share In this e-coli cell, the proteins (shown in blue) crowd around ribosomes (purple). These regions have a high concentration of protein, typically greater than 30 percent, which limits the ensemble of states into which the proteins can bend themselves. Download hi-res image.) Proteins, the biological molecules that are involved in virtually every action of every organism, may themselves move in surprising ways, according to a recent study carried out at the Biophysics Collaborative Access Team x-ray beamline 18-ID at the Advanced Photon Source, a national user

105

An atom---molecule platform for quantum computing  

Science Conference Proceedings (OSTI)

We propose a combined atom---molecule system for quantum information processing in individual traps, such as provided by optical lattices. In this platform, different species of atoms--one atom carrying a qubit and the other enabling the interaction--are ... Keywords: Dipole-dipole interaction, Neutral atom quantum computing, Optical lattices, Polar molecules

Elena Kuznetsova; S. F. Yelin; Robin Côté

2011-12-01T23:59:59.000Z

106

Supplementary Material Free energy recovery in single molecule experiments  

E-Print Network (OSTI)

Supplementary Material Free energy recovery in single molecule experiments Single molecule force measurements (experimental setup shown in Fig. S1) can be used to determine free-energy differences between the unfolding process and using the thermodynamic relation revWG = , we can estimate the RNA folding free energy

Ritort, Felix

107

Supplementary Note Contributions of low molecule number and chromosomal positioning  

E-Print Network (OSTI)

of active rtTA. The concentration i denotes the relative doxycycline concentration, so that i=1 if all rtTA molecules are in the active form. i=0 (doxycycline is absent) if all rtTA molecules are inactive. The rate b denotes the basal expression rate at the tetO7 promoter. The rate s involves fast reactions (doxycycline

van Oudenaarden, Alexander

108

Quick-Change Molecules Caught in the Act | Advanced Photon Source  

NLE Websites -- All DOE Office Websites (Extended Search)

The Molecular Mechanics of Hearing and Deafness The Molecular Mechanics of Hearing and Deafness Cementing the Structure of CSHs Self- and X-ray-Induced Crystallization of Supramolecular Filaments An Anti-Cancer Drug that Stunts Tumor Growth Metallic Glass Yields Secrets under Pressure Science Highlights Archives: 2013 | 2012 | 2011 | 2010 2009 | 2008 | 2007 | 2006 2005 | 2004 | 2003 | 2002 2001 | 2000 | 1998 | Subscribe to APS Science Highlights rss feed Quick-Change Molecules Caught in the Act MAY 28, 2010 Bookmark and Share Structure change upon release of CO from myoglobin active site: Intensity of scattered X-rays as a function of distance from the center of the scattering pattern, for increasing intervals between laser and x-ray pulses. The shortest interval is at the top of the graph. The leftmost

109

Unusually Stable Glasses May Benefit Drugs, Coatings  

Science Conference Proceedings (OSTI)

... glass is more apt to convert to a low-energy crystalline order ... to study how molecules diffuse during subsequent annealing of the two types of glass ...

2012-11-01T23:59:59.000Z

110

Two and three-body interatomic dispersion energy contributions to binding in molecules and solids.  

SciTech Connect

We present numerical estimates of the leading two- and three-body dispersion energy terms in van der Waals interactions for a broad variety of molecules and solids. The calculations are based on London and Axilrod-Teller-Muto expressions where the required interatomic dispersion energy coefficients, C{sub 6} and C{sub 9}, are computed 'on the fly' from the electron density. Inter- and intramolecular energy contributions are obtained using the Tang-Toennies (TT) damping function for short interatomic distances. The TT range parameters are equally extracted on the fly from the electron density using their linear relationship to van der Waals radii. This relationship is empiricially determined for all the combinations of He-Xe rare gas dimers, as well as for the He and Ar trimers. The investigated systems include the S22 database of noncovalent interactions, Ar, benzene and ice crystals, bilayer graphene, C{sub 60} dimer, a peptide (Ala{sub 10}), an intercalated drug-DNA model [ellipticine-d(CG){sub 2}], 42 DNA base pairs, a protein (DHFR, 2616 atoms), double stranded DNA (1905 atoms), and 12 molecular crystal polymorphs from crystal structure prediction blind test studies. The two- and three-body interatomic dispersion energies are found to contribute significantly to binding and cohesive energies, for bilayer graphene the latter reaches 50% of experimentally derived binding energy. These results suggest that interatomic three-body dispersion potentials should be accounted for in atomistic simulations when modeling bulky molecules or condensed phase systems.

von Lilienfeld-Toal, Otto Anatole; Tkatchenko, Alexandre (Fritz-Haber-Institute)

2010-03-01T23:59:59.000Z

111

Electron capture in ion-molecule collisions at intermediate energy  

DOE Green Energy (OSTI)

Recent progress of theoretical charge transfer study in ion-molecule collisions at the intermediate energy is reviewed. Concept of close and distant collisions obtained from extensive ion-atom collision studies is identified so that it can be utilized to model two distinct collision processes. For a close collision, explicit representation of the whole collision complex is necessary to describe collision dynamics correctly, while a model potential approach for molecule is appropriate for a distant collision. It is shown that these two distinct models are indeed capable of reproducing experimental charge transfer cross sections. Some remarks for further theoretical study of ion-molecule collisions are also given. 21 refs., 8 figs.

Kumura, M.

1986-01-01T23:59:59.000Z

112

NIST Forensics Science -- Drugs and Toxicology  

Science Conference Proceedings (OSTI)

... Sign up to receive news about NIST Forensic Science. *Email Address. ... NIST Forensic Science — Drugs and Toxicology. Credit: iStock. ...

2013-09-23T23:59:59.000Z

113

Optomechanics with molecules in a strongly pumped ring cavity  

E-Print Network (OSTI)

Cavity cooling of an atom works best on a cyclic optical transition in the strong coupling regime near resonance, where small cavity photon numbers suffice for trapping and cooling. Due to the absence of closed transitions a straightforward application to molecules fails: optical pumping can lead the particle into uncoupled states. An alternative operation in the far off-resonant regime generates only very slow cooling due to the reduced field-molecule coupling. We predict to overcome this by using a strongly driven ring-cavity operated in the sideband cooling regime. As in the optomechanical setups one takes advantage of a collectively enhanced field-molecule coupling strength using a large photon number. A linearized analytical treatment confirmed by full numerical quantum simulations predicts fast cooling despite the off-resonant small single molecule - single photon coupling. Even ground state cooling can be obtained by tuning the cavity field close to the Anti-stokes sideband for sufficiently high trappi...

Schulze, R J; Ritsch, H

2010-01-01T23:59:59.000Z

114

Calorimetric studies of small-molecule adsorption to carbon nanotubes  

E-Print Network (OSTI)

Isothermal titration calorimetry (ITC) was developed as a technique for qualitatively comparing the heat of absorption of small molecules to single-walled carbon nanotubes (SWCNTs). In agreement with other studies, it was ...

Glab, Kristin Lena

2009-01-01T23:59:59.000Z

115

Exploring the mechanome with optical tweezers and single molecule fluorescence  

E-Print Network (OSTI)

The combination of optical tweezers and single molecule fluorescence into an instrument capable of making combined, coincident measurements adds an observable dimension that allows for the examination of the localized ...

Brau, Ricardo R. (Ricardo Rafael), 1979-

2008-01-01T23:59:59.000Z

116

Estimation method for the thermochemical properties of polycyclic aromatic molecules  

E-Print Network (OSTI)

Polycyclic aromatic molecules, including polycyclic aromatic hydrocarbons (PAHs) have attracted considerable attention in the past few decades. They are formed during the incomplete combustion of hydrocarbon fuels and are ...

Yu, Joanna

2005-01-01T23:59:59.000Z

117

The Dance of Atoms in Molecules Captured in Ultrafast Time |...  

Office of Science (SC) Website

vibrating in a molecule have been captured using a technique called laser-induced electron diffraction. Print Text Size: A A A Subscribe FeedbackShare Page Click to enlarge...

118

Understanding Enzyme Activity Using Single Molecule Tracking (Poster)  

DOE Green Energy (OSTI)

This poster describes single-molecule tracking and total internal reflection fluorescence microscopy. It discusses whether the carbohydrate-binding module (CBM) moves on cellulose, how the CBM binds to cellulose, and the mechanism of cellulosome assembly.

Liu, Y.-S.; Zeng, Y.; Luo, Y.; Xu, Q.; Himmel, M.; Smith S.; Wei, H.; Ding, S.-Y.

2009-06-01T23:59:59.000Z

119

Studying DNA translocation in nanocapillaries using single molecule fluorescence  

E-Print Network (OSTI)

We demonstrate simultaneous measurements of DNA translocation into glass nanopores using ionic current detection and fluorescent imaging. We verify the correspondence between the passage of a single DNA molecule through the nanopore and the accompanying characteristic ionic current blockage. By tracking the motion of individual DNA molecules in the nanocapillary perpendicular to the optical axis and using a model, we can extract an effective mobility constant for DNA in our geometry under high electric fields.

Thacker, Vivek V; Hernández-Ainsa, Silvia; Bell, Nicholas A W; Keyser, Ulrich F; 10.1063/1.4768929

2013-01-01T23:59:59.000Z

120

Mar. Drugs 2013, 11, 3350-3371; doi:10.3390/md11093350 marine drugs  

E-Print Network (OSTI)

Mar. Drugs 2013, 11, 3350-3371; doi:10.3390/md11093350 marine drugs ISSN 1660-3397 www% cytotoxicity was observed at the highest concentration tested (5 µg mL-1 ). However, OPEN ACCESS #12;Mar. Drugs Pinna had first been implicated in food poisoning in China in 1990 [1]. Pinnatoxin A (Pn

Recanati, Catherine

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

Application of Dissolution Dynamic Nuclear Polarization to the Characterization of Reactions Involving Large Molecules  

E-Print Network (OSTI)

Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical tools for organic and biological chemistry. It provides not only detailed information on the structure of small molecules and macromolecules, but also on molecular interactions. Because of the inherent low sensitivity of NMR, a long signal averaging time or a high spin concentration is often required. A variety of methods have been explored to improve the sensitivity of NMR. Especially, large signal gains can be obtained by hyperpolarization of the nuclear spins. NMR signals of hyperpolarized samples are enhanced by several orders of magnitude. Dissolution Dynamic Nuclear Polarization (D-DNP) is a versatile technique capable of polarizing many different nuclei in the solid state, and subsequently providing a hyperpolarized liquid sample following a dissolution step. The resulting signal enhancement has made it possible to obtain detailed information in research fields as varied as metabolic imaging or enzyme catalysis. This dissertation aims to extend the applicability of D-DNP into new areas of chemistry, which involve the characterization of interactions and reactions involving large molecules. In a first project, fluorine hyperpolarization is exploited to investigate protein-ligand interactions. The enhancement of 19F signal allows for the detection of submicromolar concentrations of fluorinated ligands in the strong-, intermediate-, and weak-binding regimes. Several NMR parameters are utilized to observe ligand binding to the macromolecule, and to determine dissociation constants. In a second project, competitive binding of ligands to the same binding pocket on a protein is investigated. Here, polarization flows from a first ligand hyperpolarized on protons to the protein, and then to the second ligand. The buildup in function of time of the signals due to this relayed nuclear Overhauser effect contains structural information on the binding epitope. In a third project, the aim is to directly detect a larger molecule, a polymer, which has been synthesized starting from hyperpolarized monomers. Using DNP, single scan observation of 13C, a common nucleus with large chemical shift dispersion, is possible. Time resolved 13C NMR spectroscopy in combination with kinetic models permits the description of polymerization reaction of the living anionic polymerization of styrene. In summary, several approaches have been investigated for utilizing a large hyperpolarization initially produced on small molecules, for the benefit of characterizing properties of macromolecules. These developments extend the capabilities of D-DNP and demonstrate the potential for leading to new applications in fields as diverse as drug discovery and polymer science.

Lee, Youngbok

2013-05-01T23:59:59.000Z

122

Chemical Innovation in Drug Dr Matthew Fuchter  

E-Print Network (OSTI)

Chemical Innovation in Drug Discovery Dr Matthew Fuchter Lecturer in Synthetic and Medicinal&D Spending and Output #12;Chemical Innovation Impact Discovery Development Basic research: years 0-3 Pre 3, File DRUG Chemical start point Hit to lead Preclinical Assessment Synthetic Chemistry Chemistry

123

Dipolar collisions of polar molecules in the quantum regime  

E-Print Network (OSTI)

Ultracold polar molecules offer the possibility of exploring quantum gases with interparticle interactions that are strong, long-range, and spatially anisotropic. This is in stark contrast to the dilute gases of ultracold atoms, which have isotropic and extremely short-range, or "contact", interactions. The large electric dipole moment of polar molecules can be tuned with an external electric field; this provides unique opportunities such as control of ultracold chemical reactions, quantum information processing, and the realization of novel quantum many-body systems. In spite of intense experimental efforts aimed at observing the influence of dipoles on ultracold molecules, only recently have sufficiently high densities been achieved. Here, we report the observation of dipolar collisions in an ultracold molecular gas prepared close to quantum degeneracy. For modest values of an applied electric field, we observe a dramatic increase in the loss rate of fermionic KRb molecules due to ultrcold chemical reactions. We find that the loss rate has a steep power-law dependence on the induced electric dipole moment, and we show that this dependence can be understood with a relatively simple model based on quantum threshold laws for scattering of fermionic polar molecules. We directly observe the spatial anisotropy of the dipolar interaction as manifested in measurements of the thermodynamics of the dipolar gas. These results demonstrate how the long-range dipolar interaction can be used for electric-field control of chemical reaction rates in an ultracold polar molecule gas. The large loss rates in an applied electric field suggest that creating a long-lived ensemble of ultracold polar molecules may require confinement in a two-dimensional trap geometry to suppress the influence of the attractive dipolar interactions.

K. -K. Ni; S. Ospelkaus; D. Wang; G. Quemener; B. Neyenhuis; M. H. G. de Miranda; J. L. Bohn; J. Ye; D. S. Jin

2010-01-16T23:59:59.000Z

124

Inherent fluctuation-mediated equivalent force drives directional motions of nanoscale asymmetric particles -- Surf-riding of asymmetric molecules in thermal fluctuations  

E-Print Network (OSTI)

Using a simple theoretical model of a nanoscale asymmetric particle/molecule with asymmetric structure or/and asymmetric charge distribution, here using a charge dipole as an example, we show that there is unidirectional transportation mediated by non-white fluctuations if the asymmetric orientation of the particle/molecule is constrained. This indicates the existence of an inherent equivalent force, which drives the particle/molecule itself along the orientation of the asymmetric particle in the environment of fluctuations. In practical systems, equivalent force also exist in the asymmetric molecules, such as water and ethanol, at the ambient condition since thermal fluctuations are not white anymore at nanoscale [Wan, R., J. Hu, and H. Fang, Sci. China Phys. Mech. Astron. 2012, 55, 751]. Molecular dynamic simulations show that there is unidirectional transportation of an ultrathin water layer on solid surface at room temperature when the orientations of water molecules have a preference. The finding will play an essential role in the understanding of the world from a molecular view and the developing of novel technology for various nanoscale and bulk applications, such as chemical separation, water treatment, sensing and drug delivery.

Yusong Tu; Nan Sheng; Rongzheng Wan; Haiping Fang

2013-07-23T23:59:59.000Z

125

Optomechanics with molecules in a strongly pumped ring cavity  

E-Print Network (OSTI)

Cavity cooling of an atom works best on a cyclic optical transition in the strong coupling regime near resonance, where small cavity photon numbers suffice for trapping and cooling. Due to the absence of closed transitions a straightforward application to molecules fails: optical pumping can lead the particle into uncoupled states. An alternative operation in the far off-resonant regime generates only very slow cooling due to the reduced field-molecule coupling. We predict to overcome this by using a strongly driven ring-cavity operated in the sideband cooling regime. As in the optomechanical setups one takes advantage of a collectively enhanced field-molecule coupling strength using a large photon number. A linearized analytical treatment confirmed by full numerical quantum simulations predicts fast cooling despite the off-resonant small single molecule - single photon coupling. Even ground state cooling can be obtained by tuning the cavity field close to the Anti-stokes sideband for sufficiently high trapping frequency. Numerical simulations show quantum jumps of the molecules between the lowest two trapping levels, which can be be directly and continuously monitored via scattered light intensity detection.

R. J. Schulze; C. Genes; H. Ritsch

2010-03-02T23:59:59.000Z

126

Flexible single molecule simulation of reaction-diffusion processes  

SciTech Connect

An algorithm is developed for simulation of the motion and reactions of single molecules at a microscopic level. The molecules diffuse in a solvent and react with each other or a polymer and molecules can dissociate. Such simulations are of interest e.g. in molecular biology. The algorithm is similar to the Green's function reaction dynamics (GFRD) algorithm by van Zon and ten Wolde where longer time steps can be taken by computing the probability density functions (PDFs) and then sample from the distribution functions. Our computation of the PDFs is much less complicated than GFRD and more flexible. The solution of the partial differential equation for the PDF is split into two steps to simplify the calculations. The sampling is without splitting error in two of the coordinate directions for a pair of molecules and a molecule-polymer interaction and is approximate in the third direction. The PDF is obtained either from an analytical solution or a numerical discretization. The errors due to the operator splitting, the partitioning of the system, and the numerical approximations are analyzed. The method is applied to three different systems involving up to four reactions. Comparisons with other mesoscopic and macroscopic models show excellent agreement.

Hellander, Stefan, E-mail: stefan.hellander@it.uu.s [Division of Scientific Computing, Department of Information Technology, Uppsala University, P.O. Box 337, SE-75105 Uppsala (Sweden); Loetstedt, Per, E-mail: perl@it.uu.s [Division of Scientific Computing, Department of Information Technology, Uppsala University, P.O. Box 337, SE-75105 Uppsala (Sweden)

2011-05-10T23:59:59.000Z

127

Apparatus And Method For Tracking A Molecule Or Particle In Three...  

NLE Websites -- All DOE Office Websites (Extended Search)

Apparatus And Method For Tracking A Molecule Or Particle In Three Dimensions Apparatus And Method For Tracking A Molecule Or Particle In Three Dimensions An apparatus and method...

128

Kilogram Scale Synthesis of a Triazine-based Dendrimer and the Development of a General Strategy for the Installation of Pharmacophores to Yield Potential Drug Delivery Agents  

E-Print Network (OSTI)

Diverse dendrimer peripheries are often produced through convergent synthesis with multiple protection-deprotection steps. Achieving such diversity while maintaining monodispersity, has previously proven problematic. Interception of an electrophilic poly(monochlorotriazine) dendrimer with a molecule of interest bearing a reactive, nucleophilic group presents an efficient method to achieve large quantities of dendrimers with biologically relevant peripheries. Kilogram-scale synthesis of a triazine-based dendrimer relies on reaction of the dichlorotriazine monomer with the amine terminated dendrimer to afford a poly(monochlorotriazine) dendrimer. Normally, the dendrimer is then reacted with piperidine, an inexpensive “cap” due to its chemically inert nature after reaction. The dendrimer then undergoes a global deprotection to afford an amine-terminated dendrimer. Subsequent iterations with the dichlorotriazine monomer affords higher generation architectures. Intercepting the poly(monochlorotriazine) dendrimer with biologically relevant molecules containing reactive amines enables the development of a drug delivery vehicle. Desferrioxamine B, an iron chelate, and camptothecin, and anticancer drug, are two clinically approved drugs of interest investigated for macromolecular drug delivery. Upon acylation of each drug with BOC-isonipecotic acid, substitution on the dendrimer may occur with varying levels of success depending on the drug in question. Upon successful substitution to afford the desired product,biological studies may be performed. Each synthetic approach will be discussed along with alternative routes leading to this general strategy.

Venditto, Vincent J.

2009-12-01T23:59:59.000Z

129

Targeting of drugs and nanoparticles to tumors  

E-Print Network (OSTI)

The various types of cells that comprise the tumor mass all carry molecular markers that are not expressed or are expressed at much lower levels in normal cells. These differentially expressed molecules can be used as ...

Ruoslahti, Erkki

130

Contribution of HD molecules in cooling of the primordial gas  

E-Print Network (OSTI)

We study the effects of HD molecules on thermochemical evolution of the primordial gas behind shock waves, possibly arised in the process of galaxy formation. We find the critical shock velocity when deuterium transforms efficiently into HD molecules which then dominate gas cooling. Above this velocity the shocked gas is able to cool down to the temperature of the cosmic microwave background. Under these conditions the corresponding Jeans mass depends only on redshift and initial density of baryons $M_J \\propto \\delta_c^{-0.5} (1+z)^{0.5}$. At $z\\simgt 45$ HD molecules heat shocked gas, and at larger redshift their contribution to thermal evolution becomes negligible.

E. O. Vasiliev; Yu. A. Shchekinov

2005-07-26T23:59:59.000Z

131

A genetic algorithm based method for docking flexible molecules  

SciTech Connect

The authors describe a computational method for docking flexible molecules into protein binding sites. The method uses a genetic algorithm (GA) to search the combined conformation/orientation space of the molecule to find low energy conformation. Several techniques are described that increase the efficiency of the basic search method. These include the use of several interacting GA subpopulations or niches; the use of a growing algorithm that initially docks only a small part of the molecule; and the use of gradient minimization during the search. To illustrate the method, they dock Cbz-GlyP-Leu-Leu (ZGLL) into thermolysin. This system was chosen because a well refined crystal structure is available and because another docking method had previously been tested on this system. Their method is able to find conformations that lie physically close to and in some cases lower in energy than the crystal conformation in reasonable periods of time on readily available hardware.

Judson, R.S. [Sandia National Labs., Livermore, CA (United States); Jaeger, E.P.; Treasurywala, A.M. [Sterling-Winthrop Inc., Collegeville, PA (United States)

1993-11-01T23:59:59.000Z

132

Sensitive radioenzymatic assay for catechol drugs  

Science Conference Proceedings (OSTI)

This assay measures picogram quantities of catechol drugs and endogenous catecholamines in body tissues and fluids. The catechols are converted to their 3H-O-methyl metabolites during incubation with 3H-S-adenosylmethionine then separated by solvent extraction and thin-layer chromatography. Most drugs containing the catechol structure can be radiolabeled and separated from norepinephrine and epinephrine by this technique to provide simultaneous measurement of endogenous and exogenously administered catechols. The disposition of isoproterenol in tissues and fluids of man and experimental animals is measured to illustrate the utility of this assay. The reactivity of several commonly administered catechol drugs with COMT is described and the possible implications discussed.

Durrett, L.R.; Ziegler, M.G.

1980-01-01T23:59:59.000Z

133

An implantable device for localized drug delivery and sensing  

E-Print Network (OSTI)

There are many potential clinical applications for localized drug delivery and sensing systems, such as cancer, vaccinations, pain management, and hormone therapy. Localized drug delivery systems reduce the amount of drug ...

Daniel, Karen D

2009-01-01T23:59:59.000Z

134

Intradermal needle-free powdered drug injection  

E-Print Network (OSTI)

This thesis presents a new method for needle-free powdered drug injection. The design, construction, and testing of a bench-top helium-powered device capable of delivering powder to controllable depths within the dermis ...

Liu, John (John Hsiao-Yung)

2012-01-01T23:59:59.000Z

135

The globalization of clinical drug development  

E-Print Network (OSTI)

Industry-sponsored clinical research of investigational drugs (also called clinical development) has traditionally been carried out in relatively developed countries in the North American, Western European, and Pacific ...

Thiers, Fabio Albuquerque

2006-01-01T23:59:59.000Z

136

Essays on Drug Use and Crime  

E-Print Network (OSTI)

initiation to drugs and crime in Britain. Economic Journal,to avoid being convicted of a crime that is in the strikethe courts, prisons, and crime in California and Washington

Deza, Monica

2012-01-01T23:59:59.000Z

137

Computational model of local intravascular drug delivery  

E-Print Network (OSTI)

Drug-eluting stents (DES) virtually eradicate the clinical phenomena of vessel restenosis; yet, they also increase the short and long term risks for stent thrombosis. To improve their safety and efficacy, it is critical ...

Balakrishnan, Brinda

2007-01-01T23:59:59.000Z

138

Animal Reactions to Chemicals/Drugs  

NLE Websites -- All DOE Office Websites (Extended Search)

in dogs. Other drugs like Tylenol, while safe in humans can also be toxic in dogs and cats. Even vegetables like onions can be toxic to cats and dogs. Many other examples exist,...

139

Echogenic Lipsomes for targeted drug delivery  

Science Conference Proceedings (OSTI)

Echogenic immunoliposomes (ELIP) are under development to enable ultrasound-controlled drug delivery. Mechanistic studies in vitro have revealed that stable cavitation is correlated with enhanced recombinant tissue Plasminogen Activator (rt-PA) thrombolysis, ...

Christy K. Holland; David D. McPherson

2009-06-01T23:59:59.000Z

140

In Utero Drug Exposure Detection by Meconium Analysis  

Science Conference Proceedings (OSTI)

... 5-MeO-DiPT Pharmacokinetics Meyer & Maurer Current Drug Metabolism 2010 ... Jang, PhD China Brazil Brazil ... Emerging Trends in Designer Drugs

2013-04-30T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

Coherent resonant tunneling through an artificial molecule C. A. Stafford  

E-Print Network (OSTI)

Coherent resonant tunneling through an artificial molecule C. A. Stafford Fakulta¨t fu¨r Physik PRB 58C. A. STAFFORD, R. KOTLYAR, AND S. DAS SARMA #12;Coulomb blockade12 for C Cg to a ballistic /e 1 follows from the particle-hole symmetry of Eq. 1 . 7094 PRB 58C. A. STAFFORD, R. KOTLYAR, AND S

Stafford, Charles

142

Single Molecule Study of Cellulase Hydrolysis of Crystalline Cellulose  

DOE Green Energy (OSTI)

This report seeks to elucidate the role of cellobiohydrolase-I (CBH I) in the hydrolysis of crystalline cellulose. A single-molecule approach uses various imaging techniques to investigate the surface structure of crystalline cellulose and changes made in the structure by CBH I.

Liu, Y.-S.; Luo, Y.; Baker, J. O.; Zeng, Y.; Himmel, M. E.; Smith, S.; Ding, S.-Y.

2009-12-01T23:59:59.000Z

143

Analytical evaluation of the electrostatic potential for diatomic molecules  

Science Conference Proceedings (OSTI)

The technique of expanding Lowdin alpha-functions in a Taylor series has been further developed and applied to the problem of the electrostatic potential due to H{sub 2} with given 1s, 2s, 2p Slater-type orbitals. In contrast to other methods, the approach is completely analytic, and capable of arbitrary precision. The ultimate accuracy of our method is dependent upon the number of partial waves used; here by use of only 13 harmonics excellent results are achieved. The methods are readily generalized to larger molecules. The electron-molecule static interaction potentials is of central importance to calculations of cross sections for electron-molecule collisions. In this paper, using the diatomic hydrogen molecule of Fraga and Ransil, the authors introduce a fully analytic method and make a few comparisons with computer runs using the codes of Morrison and Schmid et al. They, as well as others, need numerical integrals for the potential. The authors analytical methods avoid cancellation errors and singularities by expanding the exponentials in the Lowdin alpha-functions, which are used to represent displaced orbitals in a spherical harmonic series.

Jones, H.W.; Etemadi, B.; Weatherford, C.A.

1988-01-01T23:59:59.000Z

144

Single-molecule electron diffraction imaging with charge replacement  

E-Print Network (OSTI)

We investigate the possibility of non-destructive electron diffraction imaging of a single molecule to determine its structure. The molecular specimen will be held on a free-standing sheet of graphene. Due to the high conductivity of graphene, electrons lost by ionization would be rapidly replaced, enabling repeated nondestructive interrogation. Limits of resolution, maximum particle size and required electron flux are assessed.

Fill, E E; Raizen, M

2008-01-01T23:59:59.000Z

145

Imaging Small Molecules by Scanning Probe Microscopy Shirley Chiang  

E-Print Network (OSTI)

1 Imaging Small Molecules by Scanning Probe Microscopy Shirley Chiang Department of Physics. Ohtani, R.J. Wilson, S. Chiang, and C.M. Mate, "Scanning Tunneling Microscopy Observations of Benzene. V.M. Hallmark, S. Chiang, J.F. Rabolt, J.D. Swalen, and R.J. Wilson, "Observation of Atomic

Chiang, Shirley

146

Free energy reconstruction from nonequilibrium single-molecule pulling experiments  

E-Print Network (OSTI)

Free energy reconstruction from nonequilibrium single-molecule pulling experiments Gerhard Hummer also drives the system away from equilibrium. Nevertheless, we show how equilibrium free energy of an extension of Jarzynski's remarkable identity between free energies and the irreversible work. Recent

Weeks, Eric R.

147

Analyte sensing mediated by adapter/carrier molecules  

DOE Patents (OSTI)

This invention relates to an improved method and system for sensing of one or more analytes. A host molecule, which serves as an adapter/carrier, is used to facilitate interaction between the analyte and the sensor element. A detectable signal is produced reflecting the identity and concentration of analyte present.

Bayley, Hagan (College Station, TX); Braha, Orit (College Station, TX); Gu, LiQun (Bryan, TX)

2002-07-30T23:59:59.000Z

148

Questions and Answers - I am not clear on what a molecule is. If water is a  

NLE Websites -- All DOE Office Websites (Extended Search)

is the difference betweena compound and a molecule? is the difference between<br>a compound and a molecule? Previous Question (What is the difference between a compound and a molecule?) Questions and Answers Main Index Next Question (Biggest and smallest atom?) Biggest and smallest atom? I am not clear on what a molecule is. If water is a molecule, is it also a compound because the hydrogen and oxygen have been chemically combined? If so, how do you determine whether a substance is a compound or a molecule? A molecule is what you get when any atoms join together. A compound is what you get when atoms of two or more different elements join together. All compounds are molecules, but not all molecules are compounds. Water is a molecule because it is made from atoms that have been chemically combined. It is also a compound because the atoms that make water are not

149

Method for loading lipid like vesicles with drugs of other chemicals  

DOE Patents (OSTI)

A method for accumulating drugs or other chemicals within synthetic, lipid-like vesicles by means of a pH gradient imposed on the vesicles just prior to use is described. The method is suited for accumulating molecules with basic or acid moieties which are permeable to the vesicles membranes in their uncharged form and for molecules that contain charge moieties that are hydrophobic ions and can therefore cross the vesicle membranes in their charged form. The method is advantageous over prior art methods for encapsulating biologically active materials within vesicles in that is achieves very high degrees of loading with simple procedures that are economical and require little technical expertise, furthermore kits which can be stored for prolonged periods prior to use without impairment of the capacity to achieve drug accumulation are described. A related application of the method consists of using this technology to detoxify animals that have been exposed to poisons with basic, weak acid or hydrophobic charge groups within their molecular structures.

Mehlhorn, Rolf Joachim (Richmond, CA)

1998-01-01T23:59:59.000Z

150

Secretary Bodman's Memorandum Regarding Drug Testing at DOE  

Energy.gov (U.S. Department of Energy (DOE))

Decisions regarding drug testing for Department of Energy positions that require access authorizations (Security Clearances)

151

Los Alamos scientists detect and track single molecules with nanoscale  

NLE Websites -- All DOE Office Websites (Extended Search)

Nanotube "glowsticks" transform surface science tool kit Nanotube "glowsticks" transform surface science tool kit Los Alamos scientists detect and track single molecules with nanoscale carbon cylinders Researchers have now shown that semiconducting carbon nanotubes have the potential to detect and track single molecules in water. January 10, 2012 Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma physics and new materials. Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy

152

Prospects for Doppler cooling of three-electronic-level molecules  

Science Conference Proceedings (OSTI)

Analogous to the extension of laser cooling techniques from two-level to three-level atoms, Doppler cooling of molecules with an intermediate electronic state is considered. In particular, we use a rate-equation approach to simulate cooling of SiO{sup +}, in which population buildup in the intermediate state is prevented by its short lifetime. We determine that Doppler cooling of SiO{sup +} can be accomplished without optically repumping from the intermediate state, at the cost of causing undesirable parity flips and rotational diffusion. Since the necessary repumping would require a large number of continuous-wave lasers, optical pulse shaping of a femtosecond laser is proposed as an attractive alternative. Other candidate three-electron-level molecules are also discussed.

Nguyen, J. H. V.; Odom, B. [Department of Physics and Astronomy, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 (United States)

2011-05-15T23:59:59.000Z

153

Apparatus and method of determining molecular weight of large molecules  

DOE Patents (OSTI)

A mass spectrometer determines the mass of multiply charged high molecular weight molecules. This spectrometer utilizes an ion detector which is capable of simultaneously measuring the charge z and transit time of a single ion as it passes through the detector. From this transit time, the velocity of the single ion may then be derived, thus providing the mass-to-charge ratio m/z for a single ion which has been accelerated through a known potential. Given z and m/z, the mass m of the single ion can then be calculated. Electrospray ions with masses in excess of 1 MDa and charge numbers greater than 425 e.sup.- are readily detected. The on-axis single ion detection configuration enables a duty cycle of nearly 100% and extends the practical application of electrospray mass spectrometry to the analysis of very large molecules with relatively inexpensive instrumentation.

Fuerstenau, Stephen (Montrose, CA); Benner, W. Henry (Danville, CA); Madden, Norman (Livermore, CA); Searles, William (Fremont, CA)

1998-01-01T23:59:59.000Z

154

Spin Properties of Transition-Metallorganic Self-Assembled Molecules  

SciTech Connect

This report summarizes SRI's accomplishments on the project, 'Spin Properties of Transition-Metallorganic Self-Assembled Molecules' funded by the Office of Basic Energy Sciences, US Department of Energy. We have successfully carried out all tasks identified in our proposal and gained significant knowledge and understanding of spin-polarized electronic structure, spin relaxation, and spin-dependent transport in transition-metallorganic molecules and enhohedral fullerenes. These molecules contain integrated spin and charge components and will enable us to achieve sophisticated functions in spintronics and quantum computing at molecular level with simple circuitry and easy fabrication. We have developed microscopic theories that describe the underlying mechanisms of spin-dependent porcesses and constructed quantitative modeling tools that compute several important spin properties. These results represent the basic principles governing the spin-dependent behaviors in nanostructures containing such molecules. Based on these results we have shown that novel device functions, such as electrically controlled g-factor and noninvasive electrical detection of spin dynamics, can be achieved in these nanostructures. Some of our results have been published in peer-reviewed journals and presented at professional conferences. In addition, we have established a close collaboration with experimentalists at Oxford University, UK (Dr. J. Morton and Prof. G. Briggs), Princeton University (Dr. A. Tyryshkin and Prof. S. Lyon), University of Delaware (Prof. E. Nowak), and University of California (Profs. R. Kawakami and J. Shi), who have been studying related systems and supplying us with new experimental data. We have provided our understanding and physical insights to the experimentalists and helped analyze their experimental measurements. The collaboration with experimentalists has also broadened our research scope and helped us focus on the most relevant issues concerning these materials.

Zhi Gang Yu

2010-06-30T23:59:59.000Z

155

Casimir Momentum of a Chiral Molecule in a Magnetic Field  

E-Print Network (OSTI)

In a classical description, a neutral, polarizable object acquires a kinetic momentum when exposed to crossed electric and magnetic fields. In the presence of only a magnetic field no such momentum exists classically, although it is symmetry-allowed for an object lacking mirror symmetry. We perform a full QED calculation to show that the quantum vacuum coupled to a chiral molecule provides a kinetic "Casimir" momentum directed along the magnetic field, proportional to its rotatory power and the fine structure constant.

Manuel Donaire; Bart van Tiggelen; Geert L. J. A. Rikken

2013-04-24T23:59:59.000Z

156

Selected topics on the electronic structure of small molecules  

DOE Green Energy (OSTI)

A systematic procedure is presented for constructing symmetrized functions of the coordinates of N fermion particles which may be used as trial wavefunctions in a quantum mechanical description of an N-electron molecular system. The functions are symmetrized with respect to the mathematical point group of operators which commute with the system's electronic Born-Oppenheimer Hamiltonian, as well as the permutation group. The procedure is essentially the Clebsch--Gordan geneological coupling method (which is well-known from its application to the coupling of angular momenta) applied to the finite groups which describe the symmetry operations of a molecule. The coupling procedure is applied to the study of the electronic structure of several states of the diatomic molecule sulfur oxide. The advantage of the coupling procedure in this study is that it results in entirely real N-particle functions which are constructed from entirely real single-particle functions. The use of complex functions tends to be cumbersome from a computational point of view and should be avoided when possible. Also, a simple model is presented which provides insight into some of the electric and magnetic properties of small molecules. The probability distribution of the electrons in a molecule is approximated by that of a single particle moving in a three-dimensional anisotropic harmonic oscillator potential. Within this approximation the molecular electric polarizability, the magnetic susceptibility, and the magnetic shielding of a nuclear spin due to currents generated in the electron distribution by a magnetic field (the chemical shift) are computed using perturbation theory. The model exhibits Van Vleck paramagnetism for the last two properties. The predictions for the three properties provided by the model as applied to molecular hydrogen, H/sub 2/, are compared with experimental results.

Swope, W.C.

1979-04-01T23:59:59.000Z

157

Proof that the Hydrogen-antihydrogen Molecule is Unstable  

E-Print Network (OSTI)

In the framework of nonrelativistic quantum mechanics we derive a necessary condition for four Coulomb charges $(m_{1}^+, m_{2}^-, m_{3}^+, m_{4}^-)$, where all masses are assumed finite, to form the stable system. The obtained stability condition is physical and is expressed through the required minimal ratio of Jacobi masses. In particular this provides the rigorous proof that the hydrogen-antihydrogen molecule is unstable. This is the first result of this sort for four particles.

D. K. Gridnev; C. Greiner

2005-02-08T23:59:59.000Z

158

Density Functional Theory with Dissipation: Transport through Single Molecules  

SciTech Connect

A huge amount of fundamental research was performed on this grant. Most of it focussed on fundamental issues of electronic structure calculations of transport through single molecules, using density functional theory. Achievements were: (1) First density functional theory with dissipation; (2) Pseudopotential plane wave calculations with master equation; (3) Weak bias limit; (4) Long-chain conductance; and (5) Self-interaction effects in tunneling.

Kieron Burke

2012-04-30T23:59:59.000Z

159

Photoassociative creation of ultracold heteronuclear 6Li40K* molecules  

E-Print Network (OSTI)

We investigate the formation of weakly bound, electronically excited, heteronuclear 6Li40K* molecules by single-photon photoassociation in a magneto-optical trap. We performed trap loss spectroscopy within a range of 325 GHz below the Li(2S_(1/2))+K(4P_(3/2)) and Li(2S_(1/2))+K(4P_(1/2)) asymptotic states and observed more than 60 resonances, which we identify as rovibrational levels of 7 of 8 attractive long-range molecular potentials. The long-range dispersion coefficients and rotational constants are derived. We find large molecule formation rates of up to ~3.5x10^7s^(-1), which are shown to be comparable to those for homonuclear 40K_2*. Using a theoretical model we infer decay rates to the deeply bound electronic ground-state vibrational level X^1\\Sigma^+(v'=3) of ~5x10^4s^(-1). Our results pave the way for the production of ultracold bosonic ground-state 6Li40K molecules which exhibit a large intrinsic permanent electric dipole moment.

Ridinger, Armin; Salez, Thomas; Fernandes, Diogo Rio; Bouloufa, Nadia; Dulieu, Olivier; Salomon, Christophe; Chevy, Frederic

2011-01-01T23:59:59.000Z

160

Dissociative Electron Attachment to Polyatomic Molecules - I : Water  

E-Print Network (OSTI)

Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present the details of these studies in a series of 5 articles. In the first article here, we discuss the DEA process in gas phase water ($H_{2}O$ and $D_{2}O$) molecules. Electrons of 6.5 eV, 8.5 eV and 12 eV are captured by water molecules in neutral ground state to form $H_{2}O^{-*}$ ($D_{2}O^{-*}$) resonant states which dissociate into an anion fragment and one or more neutrals. Kinetic energy and angular distributions of the fragment anions $H^{-}$($D^{-}$) and $O^{-}$ produced from the three negative ion resonant states in the entire $2\\pi$ scattering range are obtained. Unique angular distribution patterns are observed at the 8.5 eV and 11.8 eV resonances showing dissociation dynamics beyond the axial recoil approximation.

Ram, N Bhargava; Krishnakumar, E

2010-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Transuranic actinide reactions with simple gas-phase molecules.  

DOE Green Energy (OSTI)

The intent of this research is to conduct an experimental study of f-element chemistry fo r the purpose of identifying reaction trends and mechanisms of the early actinide metals with simple gas phase molecules . Previous research has elucidated some of the fundamenta l chemistry of the 4f elements,1-5 however, more complex chemistry is expected for the 5f serie s due to the inclusion of the 5f electrons in the valence shell . The matrix isolation approach, which is well-suited to the experimental study of transient species, will be used for sample collection, and IR/NIR/VIS spectroscopy will be employed to interrogate deposited matrices . The strength of this method lies in the use of isotopes of reactants, which permits the identification of guest molecules in a noble gas matrix by observation of vibrational frequenc y shifts and patterns upon isotopic substitution . Using this technique at the University of Virginia, the first noble gas-actinide bond has recently been identified, a weak U-Ar bond on the CUO molecule.6 Uranium has similarly been observed to bond to krypton and xenon, whereas thoriu m and the lanthanides have not exhibited this activity . It is expected that plutonium will be even more reactive in this respect . We will extend the body of actinide experimental evidence t o include the transuranic elements neptunium, plutonium, and americium reacted with isotopes o f oxygen, nitrogen, hydrogen, carbon monoxide, and carbon dioxide .

Willson, S. P. (Stephen P.); Veirs, D. K. (Douglas Kirk); Baiardo, J. P. (Joseph P.)

2003-01-01T23:59:59.000Z

162

Drug Testing for New Clearance Holders  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Drug Testing Prerequisite for DOE Security Clearance Applicants Drug Testing Prerequisite for DOE Security Clearance Applicants The following matrix identifies those individuals required to have a current negative drug test as a prerequisite for being processed for a security clearance. A current test is one taken within 60 calendar days of the individual's SF-86/SF-86C signature date. For those cases where no such form is collected (e.g. reciprocity) the test must have been taken within 60 calendar days of the date of the request for security clearance. Current Status Clearance Action Test Required? Uncleared - Applicant Grant (Q/L, T/S/C) Yes Previously Cleared DOE-now uncleared DOE Reinstate (Q/L, T/S/C) Yes* Coming from another Federal agency, regardless of clearance status Grant (Q/L, T/S/C) Yes**

163

Drug Testing for New Clearance Holders  

NLE Websites -- All DOE Office Websites (Extended Search)

Drug Testing Prerequisite for DOE Security Clearance Applicants Drug Testing Prerequisite for DOE Security Clearance Applicants The following matrix identifies those individuals required to have a current negative drug test as a prerequisite for being processed for a security clearance. A current test is one taken within 60 calendar days of the individual's SF-86/SF-86C signature date. For those cases where no such form is collected (e.g. reciprocity) the test must have been taken within 60 calendar days of the date of the request for security clearance. Current Status Clearance Action Test Required? Uncleared - Applicant Grant (Q/L, T/S/C) Yes Previously Cleared DOE-now uncleared DOE Reinstate (Q/L, T/S/C) Yes* Coming from another Federal agency, regardless of clearance status Grant (Q/L, T/S/C) Yes**

164

Single Molecule Switches and Molecular Self-Assembly: Low Temperature STM Investigations and Manipulations  

SciTech Connect

This dissertation is devoted to single molecule investigations and manipulations of two porphyrin-based molecules, chlorophyll-a and Co-popphyrin. The molecules are absorbed on metallic substrates and studied at low temperatures using a scanning tunneling microscope. The electronic, structural and mechanical properties of the molecules are investigated in detail with atomic level precision. Chlorophyll-a is the key ingredient in photosynthesis processes while Co-porphyrin is a magnetic molecule that represents the recent emerging field of molecular spintronics. Using the scanning tunneling microscope tip and the substrate as electrodes, and the molecules as active ingredients, single molecule switches made of these two molecules are demonstrated. The first switch, a multiple and reversible mechanical switch, is realized by using chlorophyll-a where the energy transfer of a single tunneling electron is used to rotate a C-C bond of the molecule's tail on a Au(111) surface. Here, the det

Iancu, Violeta

2006-08-01T23:59:59.000Z

165

Raman scattering in organic semiconductors based on erbium biphthalocyanine molecules and chlorine-containing europium-lutetium triphthalocyanine molecules  

Science Conference Proceedings (OSTI)

The Raman spectra of semiconductor structures based on erbium biphthalocyanine molecules and chlorine-substituted europium-lutetium triphthalocyanine molecules are studied on excitation with Ar{sup +} laser radiation at the wavelength 514 nm. The data on the spectral position of Raman intensity peaks related to vibronic states of the basic molecular groups forming the semiconductor are obtained. Raman lines irrelevant to the known vibronic states of the basic phthalocyanine molecular groups are observed in the ranges 100-500 and 500-900 cm{sup -1}. It is shown that, in the spectra of triphthalocyanine, some lines are structurally complex and shifted with respect to the characteristic lines of molecular groups by several inverse centimeters.

Belogorokhov, I. A., E-mail: jugqwerty@mail.ru [Federal State Research and Design Institute for Rare-Metal Industry (Russian Federation); Mamichev, D. A.; Dronov, M. A.; Pushkarev, V. E.; Tomilova, L. G.; Khokhlov, D. R. [Moscow State University (Russian Federation)

2010-08-15T23:59:59.000Z

166

Controlled drug release from bifunctionalized mesoporous silica  

Science Conference Proceedings (OSTI)

Serial of trimethylsilyl-carboxyl bifunctionalized SBA-15 (TMS/COOH/SBA-15) have been studied as carriers for controlled release of drug famotidine (Famo). To load Famo with large capacity, SBA-15 with high content of carboxyl groups was successfully synthesized by one-pot synthesis under the assistance of KCl. The mesostructure of carboxyl functionalized SBA-15 (COOH/SBA-15) could still be kept even though the content of carboxyl groups was up to 57.2%. Increasing carboxyl content could effectively enhance the loading capacity of Famo. Compared with pure SBA-15, into which Famo could be hardly adsorbed, the largest drug loading capacity of COOH/SBA-15 could achieve 396.9 mg/g. The release of Famo from mesoporous silica was studied in simulated intestine fluid (SIF, pH=7.4). For COOH/SBA-15, the release rate of Famo decreased with narrowing pore size. After grafting TMS groups on the surface of COOH/SBA-15 with hexamethyldisilazane, the release of Famo was greatly delayed with the increasing content of TMS groups. - Graphical abstract: Trimethylsilyl-carboxyl bifunctionalized SBA-15 has been studied as carrier for controlled release of drug famotidine. To load drug with large capacity, SBA-15 with high content of carboxyl groups was successfully synthesized. After grafting trimethylsilyl groups on the surface of carboxyl functionalized SBA-15, the release of Famo was greatly delayed with the increasing content of TMS groups.

Xu Wujun; Gao Qiang [State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Xu Yao [State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)], E-mail: xuyao@sxicc.ac.cn; Wu Dong; Sun Yuhan [State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China); Shen Wanling [State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Graduate University of the Chinese Academy of Sciences, Beijing 100049 (China); Deng Feng [State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China)

2008-10-15T23:59:59.000Z

167

Realizing a lattice spin model with polar molecules  

E-Print Network (OSTI)

With the recent production of polar molecules in the quantum regime, long-range dipolar interactions are expected to facilitate the understanding of strongly interacting many-body quantum systems and to realize lattice spin models for exploring quantum magnetism. In atomic systems, where interactions require wave function overlap, effective spin interactions on a lattice can be realized via superexchange; however, the coupling is weak and limited to nearest-neighbor interactions. In contrast, dipolar interactions exist in the absence of tunneling and extend beyond nearest neighbors. This allows coherent spin dynamics to persist even at high entropy and low lattice filling. Effects of dipolar interactions in ultracold molecular gases have so far been limited to the modification of chemical reactions. We now report the observation of dipolar interactions of polar molecules pinned in a 3D optical lattice. We realize a lattice spin model with spin encoded in rotational states, prepared and probed by microwaves. This spin-exchange interaction arises from the resonant exchange of rotational angular momentum between two molecules. We observe clear oscillations in the evolution of the spin coherence in addition to an overall decay. The frequency of these oscillations, the strong dependence of the spin coherence time on the lattice filling, and the effect of a multi-pulse sequence designed to reverse dynamics due to two-body exchange interactions all provide evidence of dipolar interactions. We also demonstrate suppression of loss in weak lattices due to a quantum Zeno mechanism. Measurements of these tunneling-induced losses allow us to independently determine the lattice filling factor. These results comprise an initial exploration of the behavior of many-body spin models with direct, long-range spin interactions and lay the groundwork for future studies of many-body dynamics in spin lattices.

Bo Yan; Steven A. Moses; Bryce Gadway; Jacob P. Covey; Kaden R. A. Hazzard; Ana Maria Rey; Deborah S. Jin; Jun Ye

2013-05-24T23:59:59.000Z

168

BEAM TRANSPORT AND STORAGE WITH COLD NEUTRAL ATOMS AND MOLECULES  

SciTech Connect

A large class of cold neutral atoms and molecules is subject to magnetic field-gradient forces. In the presence of a field, hyperfine atomic states are split into several Zeeman levels. The slopes of these curves vs. field are the effective magnetic moments. By means of optical pumping in a field, Zeeman states of neutral lithium atoms and CaH molecules with effective magnetic moments of nearly {+-} one Bohr magneton can be selected. Particles in Zeeman states for which the energy increases with field are repelled by increasing fields; particles in states for which the energy decreases with field are attracted to increasing fields. For stable magnetic confinement, field-repelled states are required. Neutral-particle velocities in the present study are on the order of tens to hundreds of m/s and the magnetic fields needed for transport and injection are on the order of in the range of 0.01-1T. Many of the general concepts of charged-particle beam transport carry over into neutral particle spin-force optics, but with important differences. In general, the role of bending dipoles in charged particle optics is played by quadrupoles in neutral particle optics; the role of quadrupoles is played by sextupoles. The neutralparticle analog of charge-exchange injection into storage rings is the use of lasers to flip the state of particles from field-seeking to field-repelled. Preliminary tracking results for two neutral atom/molecule storage ring configurations are presented. It was found that orbit instabilities limit the confinment time in a racetrack-shaped ring with discrete magnetic elements with drift spaces between them; stable behavior was observed in a toroidal ring with a continuous sextupole field. An alternative concept using a linear sextupole or octupole channel with solenoids on the ends is presently being considered.

Walstrom, Peter L. [Los Alamos National Laboratory

2012-05-15T23:59:59.000Z

169

Molecular Design of Branched and Binary Molecules at Ordered Interfaces  

SciTech Connect

This study examined five different branched molecular architectures to discern the effect of design on the ability of molecules to form ordered structures at interfaces. Photochromic monodendrons formed kinked packing structures at the air-water interface due to the cross-sectional area mismatch created by varying number of alkyl tails and the hydrophilic polar head group. The lower generations formed orthorhombic unit cell with long range ordering despite the alkyl tails tilted to a large degree. Favorable interactions between liquid crystalline terminal groups and the underlying substrate were observed to compel a flexible carbosilane dendrimer core to form a compressed elliptical conformation which packed stagger within lamellae domains with limited short range ordering. A twelve arm binary star polymer was observed to form two dimensional micelles at the air-water interface attributed to the higher polystyrene block composition. Linear rod-coil molecules formed a multitude of packing structures at the air-water interface due to the varying composition. Tree-like rod-coil molecules demonstrated the ability to form one-dimensional structures at the air-water interface and at the air-solvent interface caused by the preferential ordering of the rigid rod cores. The role of molecular architecture and composition was examined and the influence chemically competing fragments was shown to exert on the packing structure. The amphiphilic balance of the different molecular series exhibited control on the ordering behavior at the air-water interface and within bulk structures. The shell nature and tail type was determined to dictate the preferential ordering structure and molecular reorganization at interfaces with the core nature effect secondary.

Kirsten Larson Genson

2005-12-27T23:59:59.000Z

170

Numerically Solvable Model for Resonant Collisions of Electronswith Diatomic Molecules  

SciTech Connect

We describe a simple model for electron-molecule collisions that has one nuclear and one electronic degree of freedom and that can be solved to arbitrarily high precision, without making the Born-Oppenheimer approximation, by employing a combination of the exterior complex scaling method and a finite-element implementation of the discrete variable representation. We compare exact cross sections for vibrational excitation and dissociative attachment with results obtained using the local complex potential approximation as commonly applied in the ''boomerang'' model, and suggest how this two-dimensional model can be used to test the underpinnings of contemporary nonlocal approximations to resonant collisions.

Houfek, Karel; Rescigno, T.N.; McCurdy, C.W.

2006-01-27T23:59:59.000Z

171

Exploring Key Orientations of Small Molecules to Disrupt Protein-protein Interactions  

E-Print Network (OSTI)

Protein-protein interactions (PPIs) are attractive targets because of their therapeutic potential. One approach to design small molecules that can disrupt the PPIs is to use structural information of proteins. With this approach, triazole-based peptidomimetics that mimic beta-turn hot-spot regions in neurotrophins were synthesized. The monovalent mimics were assembled into bivalent mimics via a combinatorial method. Three different bivalent mimics were prepared for different studies. Bivalent mimics with long-linkers bound to TrkA or TrkC receptor and showed partial antagonism for the receptors. Other mimics were conjugated with cytotoxic compounds and they were used for TrkC targeted drug delivery. The last group of bivalent mimics previously showed targeted delivery effects for pancreatic cancer cells. In this study, we synthesized Eu-chelated bivalent mimics to perform a competitive binding assay for pancreatic cancer cells. Previous research in our group focused on design of secondary structures' mimics on rigid scaffolds as "minimalist mimics." We sought to establish structural design criteria for the minimalist mimics, and we wanted to propose that sets of such compounds could mimic local pairs of amino acids in any secondary structures as "universal peptidomimetics." Thus, we designed five compounds, such as oxazoline-, pyrrole-, dyine- "kinked" and "linear" bistrizole-based peptidomimetics, and performed molecular modelings, DFT calculations, and QMD for them to validate our hypothesis. On the concepts of "minimalist mimics" and "universal peptidomimetics," we developed the C alpha ? C beta vector matching program to evaluate preferred orientations of C alpha - C beta coordinates for secondary structures. We applied the program to omegatides and pyrrolinone-pyrrolidine oligomers. The compounds matched better with strands than for helices. We expanded the C alpha ? C beta vector matching idea to a method that ranks preferred conformations of small molecules on any combination of three interface side-chains in all structurally characterized PPIs. We developed a PDB mining program (explores key orientation, EKO) to do this, and EKO applied to pyrrolinone-pyrrolidine oligomers to find targets. EKO found several interesting targets, such as AICAR Tfase, GAPDH, and HIV-1 protease. HIV-1 dimerization inhibition and Zhang-Poorman kinetic assays were performed to validate our hypothesis, and the results showed that pyrrolinone-pyrrolidine derivatives inhibited HIV-1 dimerization.

Ko, Eunhwa

2012-05-01T23:59:59.000Z

172

DNA ruler : enhancing nanopore sizing resolution by multiple measurements on the same DNA molecule  

E-Print Network (OSTI)

Nanopores are versatile sensors for label-free detection of single molecules and particles that have attracted attention for applications such as DNA sequencing and nanoparticle analysis. Detection of single molecules or ...

Sen, Yi-Heng

2012-01-01T23:59:59.000Z

173

Coherent Anti-Stokes Raman Scattering Spectroscopy of Single Molecules in Solution  

Science Conference Proceedings (OSTI)

During this funding period, we have developed two breakthrough techniques. The first is stimulated Raman scattering microscopy, providing label-free chemical contrast for chemical and biomedical imaging based on vibrational spectroscopy. Spontaneous Raman microscopy provides specific vibrational signatures of chemical bonds, but is often hindered by low sensitivity. We developed a three-dimensional multiphoton vibrational imaging technique based on stimulated Raman scattering (SRS). The sensitivity of SRS imaging is significantly greater than that of spontaneous Raman microscopy, which is achieved by implementing high-frequency (megahertz) phase-sensitive detection. SRS microscopy has a major advantage over previous coherent Raman techniques in that it offers background-free and readily interpretable chemical contrast. We demonstrated a variety of biomedical applications, such as differentiating distributions of omega-3 fatty acids and saturated lipids in living cells, imaging of brain and skin tissues based on intrinsic lipid contrast, and monitoring drug delivery through the epidermis. This technology offers exciting prospect for medical imaging. The second technology we developed is stimulated emission microscopy. Many chromophores, such as haemoglobin and cytochromes, absorb but have undetectable fluorescence because the spontaneous emission is dominated by their fast non-radiative decay. Yet the detection of their absorption is difficult under a microscope. We use stimulated emission, which competes effectively with the nonradiative decay, to make the chromophores detectable, as a new contrast mechanism for optical microscopy. We demonstrate a variety of applications of stimulated emission microscopy, such as visualizing chromoproteins, non-fluorescent variants of the green fluorescent protein, monitoring lacZ gene expression with a chromogenic reporter, mapping transdermal drug distribu- tions without histological sectioning, and label-free microvascular imaging based on endogenous contrast of haemoglobin. For all these applications, sensitivity is orders of magnitude higher than for spontaneous emission or absorption contrast, permitting nonfluorescent reporters for molecular imaging. Although we did not accomplish the original goal of detecting single-molecule by CARS, our quest for high sensitivity of nonlinear optical microscopy paid off in providing the two brand new enabling technologies. Both techniques were greatly benefited from the use of high frequency modulation for microscopy, which led to orders of magnitude increase in sensitivity. Extensive efforts have been made on optics and electronics to accomplish these breakthroughs.

Sunney Xie, Wei Min, Chris Freudiger, Sijia Lu

2012-01-18T23:59:59.000Z

174

Feeling molecular forces: tactile feedback to enhance drug design  

E-Print Network (OSTI)

Molecular modeling is a vital component for structure-based drug design. Currently implemented technology combines data and graphics to give the user visual capabilities to assist in discovering possible binding arrangements. Visual modeling has become a tremendous help to scientists in reducing the amount of time needed to create new inhibitory compounds. However, the visual medium used for modeling lacks the ability to convey the forces between the molecules to the user. Potentially, tactile feedback can provide this missing information. SensAble Devices has developed a device capable of producing force feedback to a user-defined environment called the PHANToM, The PHANToM is a 6 dimensional (3 translational and 3 rotational) haptic device that can return force and torque to the user through a hand held stylus. The system configuration for molecular modeling consists of integrating the haptic device with a high-end PC running Windows NT and developing code to model the intermolecular forces. The programming language used was C with some C++ constructs and the OpenGL graphics library for the graphics implementation. The optimized code running with the system has proven capable of calculating and relaying tactile feedback between a 100-atom active site of a protein and a small 15-atom inhibitor in real time (ca. 1 millisecond). Trials are now underway on the system to evaluate accuracy and explore other forms of useful output. Once this is accomplished, modeling will be done on an active site and an untested inhibitor to evaluate novel binding modes.

Williams, Jocylin Amber

2000-01-01T23:59:59.000Z

175

Gas Phase Moleculer Dynamics (GPMD) Group | Chemistry Department |  

NLE Websites -- All DOE Office Websites (Extended Search)

Research Program Research Program The research within the Gas Phase Molecular Dynamics program spans spectroscopy, kinetics and dynamics, with input from both experiment and theory. The broad topics of recent and current focus are Development of new spectroscopic methods to probe transient molecules of importance to combustion Application of these methods to collisional dynamics and kinetics Theoretical predictions of vibrational spectra of small molecules and radicals Development and use of computational methods in reaction kinetics and dynamics, optimizing accuracy and efficiency to the size of the problem The group has long experience in the application of transient frequency modulation (FM) spectroscopy methods for probing radicals, and using this method for polarized photofragment Doppler spectroscopy and kinetics. More recently, FM applications in double resonance have been developed for spectral simplification and assignments, and for saturation recovery and transfer kinetics to study collisional energy and polarization transfer. Sub-Doppler saturation methods with FM probing have recently been applied to a variety of nuclear hyperfine structure problems in spectroscopy and dynamics. Frequency comb-stabilized diode lasers in the near infrared have been used for highly precise frequency-domain measurements of pressure broadening and line shape studies of collision effects.

176

Mechanistic aspects of photooxidation of polyhydroxylated molecules on metal oxides.  

Science Conference Proceedings (OSTI)

Polyhydroxylated molecules, including natural carbohydrates, are known to undergo photooxidation on wide-gap transition-metal oxides irradiated by ultraviolet light. In this study, we examine mechanistic aspects of this photoreaction on aqueous TiO{sub 2}, {alpha}-FeOOH, and {alpha}-Fe{sub 2}O{sub 3} particles using electron paramagnetic resonance (EPR) spectroscopy and site-selective deuteration. We demonstrate that the carbohydrates are oxidized at sites involved in the formation of oxo bridges between the chemisorbed carbohydrate molecule and metal ions at the oxide surface. This bridging inhibits the loss of water (which is the typical reaction of the analogous free radicals in bulk solvent) promoting instead a rearrangement that leads to elimination of the formyl radical. For natural carbohydrates, the latter reaction mainly involves carbon-1, whereas the main radical products of the oxidation are radical arising from H atom loss centered on carbon-1, -2, and -3 sites. Photoexcited TiO{sub 2} oxidizes all of the carbohydrates and polyols, whereas {alpha}-FeOOH oxidizes some of the carbohydrates, and {alpha}-Fe{sub 2}O{sub 3} is unreactive. These results serve as a stepping stone for understanding the photochemistry on mineral surfaces of more complex biomolecules such as nucleic acids.

Shkrob, I. A.; Marin, T. M.; Sevilla, M. D.; Chemerisov, S. (Chemical Sciences and Engineering Division); (Benedictine Univ.); (Oakland Univ.)

2011-03-24T23:59:59.000Z

177

Luminal flow amplifies stent-based drug deposition in arterial  

E-Print Network (OSTI)

Background: Treatment of arterial bifurcation lesions using drug-eluting stents (DES) is now common clinical practice and yet the mechanisms governing drug distribution in these complex morphologies are incompletely ...

Levine, Evan G.

178

High throughput optical sensor arrays for drug screening  

E-Print Network (OSTI)

In the world of drug discovery, high throughput whole cell assays are a critical step in discovering therapeutically relevant drug compounds [1]. This report details the development of several novel sensor systems capable ...

Harjes, Daniel I

2006-01-01T23:59:59.000Z

179

Amphiphilic linear-dendritic block copolymers for drug delivery  

E-Print Network (OSTI)

Polymeric drug delivery systems have been widely used in the pharmaceutical industry. Such systems can solubilize and sequester hydrophobic drugs from degradation, thereby increasing circulation half-life and efficacy. ...

Nguyen, Phuong, Ph. D. Massachusetts Institute of Technology

2007-01-01T23:59:59.000Z

180

Research Sheds Light on Workings of Anti-cancer Drug  

NLE Websites -- All DOE Office Websites (Extended Search)

Research Sheds Light on Workings of Anti-cancer Drug The copper sequestering drug tetrathiomolybdate (TM) has been shown in studies to be effective in the treatment of Wilson...

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181

Regression analysis of oncology drug licensing deal values  

E-Print Network (OSTI)

This work is an attempt to explain wide variations in drug licensing deal value by using regression modeling to describe and predict the relationship between oncology drug deal characteristics and their licensing deal ...

Hawkins, Paul Allen

2006-01-01T23:59:59.000Z

182

Fact Sheet, Consequences of a Positive Drug Test - September...  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Consequences of a Positive Drug Test - September 14, 2007 Fact Sheet, Consequences of a Positive Drug Test - September 14, 2007 September 14, 2007 Fact Sheet on the Consequences of...

183

Alignment strategies for drug product process development and manufacturing  

E-Print Network (OSTI)

The transfer of information between the drug product development and manufacturing organizations is fundamental to drug product commercialization. This information is used to characterize the product-process interaction ...

Garvin, Christopher John

2012-01-01T23:59:59.000Z

184

Optically generated ultrasound for enhanced drug delivery  

DOE Patents (OSTI)

High frequency acoustic waves, analogous to ultrasound, can enhance the delivery of therapeutic compounds into cells. The compounds delivered may be chemotherapeutic drugs, antibiotics, photodynamic drugs or gene therapies. The therapeutic compounds are administered systemically, or preferably locally to the targeted site. Local delivery can be accomplished through a needle, cannula, or through a variety of vascular catheters, depending on the location of routes of access. To enhance the systemic or local delivery of the therapeutic compounds, high frequency acoustic waves are generated locally near the target site, and preferably near the site of compound administration. The acoustic waves are produced via laser radiation interaction with an absorbing media and can be produced via thermoelastic expansion, thermodynamic vaporization, material ablation, or plasma formation. Acoustic waves have the effect of temporarily permeabilizing the membranes of local cells, increasing the diffusion of the therapeutic compound into the cells, allowing for decreased total body dosages, decreased side effects, and enabling new therapies.

Visuri, Steven R. (Livermore, CA); Campbell, Heather L. (Baltimore, MD); Da Silva, Luiz (Danville, CA)

2002-01-01T23:59:59.000Z

185

Single-molecule interfacial electron transfer dynamics manipulated by external electric current  

E-Print Network (OSTI)

Interfacial electron transfer (IET) dynamics in 1,1'-dioctadecyl-3, 3, 3', 3'-tetramethylindodicarbocyanine (DiD) dye molecules / indium tin oxide (ITO) film system have been probed at the ensemble and single-molecule level by recording the change of fluorescence emission intensity. By comparing the difference of the external electric current (EEC) dependence of lifetime and intensity for enambles and single molecules, it is shown that the single-molecule probe can effcienly demonstrate the IET dynamics. The backward electron transfer and electron transfer of ground state induce the single molecules fluorescence quenching when an EEC is applied to ITO film.

Zhang, Guofeng; Chen, Ruiyun; Gao, Yan; Wang, Xiaobo; Jia, Suotang

2011-01-01T23:59:59.000Z

186

Targeted drug delivery by novel polymer-drug conjugates containing linkers cleavable by disease-associated enzymes  

E-Print Network (OSTI)

We have conceptualized a new class of polymer-linker-drug conjugates to achieve targeted drug delivery for the systemic treatment of cancer and other inflammatory diseases. The physiochemical properties of the polymer allow ...

Chau, Ying

2005-01-01T23:59:59.000Z

187

Priming the Pump in the Fight against Drug-Resistant Tuberculosis |  

NLE Websites -- All DOE Office Websites (Extended Search)

The Ties that Bind Metals to Proteins The Ties that Bind Metals to Proteins A Novel Nanobio Catalyst for Biofuels Multiple Crystal Cavities for Unlimited X-ray Energy Resolution and Coherence An Intriguing Twist in the Structure of a Cobalt Oxide Catalyst Breaking Records in Neurological Microradiology Science Highlights Archives: 2013 | 2012 | 2011 | 2010 2009 | 2008 | 2007 | 2006 2005 | 2004 | 2003 | 2002 2001 | 2000 | 1998 | Subscribe to APS Science Highlights rss feed Priming the Pump in the Fight against Drug-Resistant Tuberculosis SEPTEMBER 11, 2012 Bookmark and Share This ribbon diagram shows the crystal structure of the asymmetric, two-part regulator molecule Rv3066. Each subunit of Rv3066 is composed of nine α helices. Helices α1-α9 (left subunit) and α1'-α9' (right subunit) are labeled. Helices α4 through α9 contribute to the region involved in

188

Electrically Dressed Ultralong-Range Polar Rydberg Molecules  

E-Print Network (OSTI)

We investigate the impact of an electric field on the structure of ultralong-range polar diatomic Rydberg molecules. Both the s-wave and p-wave interactions of the Rydberg electron and the neutral ground state atom are taken into account. In the presence of the electric field the angular degree of freedom between the electric field and the internuclear axis acquires vibrational character and we encounter two-dimensional oscillatory adiabatic potential energy surfaces with an antiparallel equilibrium configuration. The electric field allows to shift the corresponding potential wells in such a manner that the importance of the p-wave interaction can be controlled and the individual wells are energetically lowered at different rates. As a consequence the equilibrium configuration and corresponding energetically lowest well move to larger internuclear distances for increasing field strength. For strong fields the admixture of non-polar molecular Rydberg states leads to the possibility of exciting the large angula...

Kurz, Markus

2013-01-01T23:59:59.000Z

189

Self-organized lattice of ordered quantum dot molecules  

SciTech Connect

Ordered groups of InAs quantum dots (QDs), lateral QD molecules, are created by self-organized anisotropic strain engineering of a (In,Ga)As/GaAs superlattice (SL) template on GaAs (311)B in molecular-beam epitaxy. During stacking, the SL template self-organizes into a two-dimensionally ordered strain modulated network on a mesoscopic length scale. InAs QDs preferentially grow on top of the nodes of the network due to local strain recognition. The QDs form a lattice of separated groups of closely spaced ordered QDs whose number can be controlled by the GaAs separation layer thickness on top of the SL template. The QD groups exhibit excellent optical properties up to room temperature.

Lippen, T. von; Noetzel, R.; Hamhuis, G.J.; Wolter, J.H. [eiTT/COBRA Inter-University Research Institute, Eindhoven University of Technology, 5600 MB Eindhoven (Netherlands)

2004-07-05T23:59:59.000Z

190

GAS-PHASE MOLECULAR DYNAMICS: VIBRATIONAL DYNAMICS OF POLYATOMIC MOLECULES  

SciTech Connect

The goal of this research is the understanding of elementary chemical and physical processes important in the combustion of fossil fuels. Interest centers on reactions and properties of short-lived chemical intermediates. High-resolution, high-sensitivity, laser absorption methods are augmented by high-temperature, flow-tube reaction kinetics studies with mass-spectrometric sampling. These experiments provide information on the energy levels, structures and reactivity of molecular free radical species and, in turn, provide new tools for the study of energy flow and chemical bond cleavage in radicals involved in chemical systems. The experimental work is supported by theoretical studies using time-dependent quantum wavepacket calculations, which provide insight into energy flow among the vibrational modes of polyatomic molecules and interference effects in multiple-surface dynamics.

MUCKERMAN,J.T.

1999-06-09T23:59:59.000Z

191

Gas-Phase Molecular Dynamics: Vibrational Dynamics of Polyatomic Molecules  

SciTech Connect

The goal of this research is the understanding of elementary chemical and physical processes important in the combustion of fossil fuels. Interest centers on reactions and properties of short-lived chemical intermediates. High-resolution, high-sensitivity, laser absorption methods are augmented by high- temperature, flow-tube reaction kinetics studies with mass-spectrometic sampling. These experiments provide information on the energy levels, structures and reactivity of molecular free radical species and in turn, provide new tools for the study of energy flow and chemical bond cleavage in the radicals involved in chemical systems. The experimental work is supported by theoretical studies using time-dependent quantum wavepacket calculations, which provide insight into energy flow among the vibrational modes of polyatomic molecules and interference effects in multiple-surface dynamics.

Muckerman, J.T.

1999-05-21T23:59:59.000Z

192

Attitudes and knowledge about naloxone and overdose prevention among detained drug users in Ningbo, China  

E-Print Network (OSTI)

deaths. According to the recent China Drug Control Law, drugin the way of China’s new Drug Control Law. Int J DrugLu L, Fang Y, Wang X: Drug Abuse in China: Past Present and

Liu, Yu; Bartlett, Nicholas; Li, Longhui; Lv, Xiuyi; Zhang, Yahai; Zhou, Wenhua

2012-01-01T23:59:59.000Z

193

Experimental strategies for investigating passive and ultrasound-enhanced transdermal drug delivery  

E-Print Network (OSTI)

Transdermal drug delivery offers many advantages over traditional drug delivery methods. However, the natural resistance of the skin to drug permeation represents a major challenge that transdermal drug delivery needs to ...

Seto, Jennifer Elizabeth

2011-01-01T23:59:59.000Z

194

Calix[4]arene Based Single-Molecule Magnets  

SciTech Connect

Single-molecule magnets (SMMs) have been the subject of much interest in recent years because their molecular nature and inherent physical properties allow the crossover between classical and quantum physics to be observed. The macroscopic observation of quantum phenomena - tunneling between different spin states, quantum interference between tunnel paths - not only allows scientists to study quantum mechanical laws in great detail, but also provides model systems with which to investigate the possible implementation of spin-based solid state qubits and molecular spintronics. The isolation of small, simple SMMs is therefore an exciting prospect. To date almost all SMMs have been made via the self-assembly of 3d metal ions in the presence of bridging/chelating organic ligands. However, very recently an exciting new class of SMMs, based on 3d metal clusters (or single lanthanide ions) housed within polyoxometalates, has appeared. These types of molecule, in which the SMM is completely encapsulated within (or shrouded by) a 'protective' organic or inorganic sheath have much potential for design and manipulation: for example, for the removal of unwanted dipolar interactions, the introduction of redox activity, or to simply aid functionalization for surface grafting. Calix[4]arenes are cyclic (typically bowl-shaped) polyphenols that have been used extensively in the formation of versatile self-assembled supramolecular structures. Although many have been reported, p-{sup t}But-calix[4]arene and calix[4]arene (TBC4 and C4 respectively, Figure 1A) are frequently encountered due to (a) synthetic accessibility, and (b) vast potential for alteration at either the upper or lower rim of the macrocyclic framework. Within the field of supramolecular chemistry, TBC4 is well known for interesting polymorphic behavior and phase transformations within anti-parallel bi-layer arrays, while C4 often forms self-included trimers. The polyphenolic nature of calix[n]arenes (where n = 4-8) also suggests they should be excellent candidates as ligands for the isolation of molecular magnets, but to date their use in the isolation of paramagnetic cluster compounds is rather limited. Herein we present the first Mn cluster and the first SMM to be isolated using any methylene bridged calix[n]arene - a ferromagnetically coupled mixed-valence [Mn{sub 2}{sup III}Mn{sub 2}{sup II}] complex housed between either two TBC4s or two C4s.

Karotsis, Georgios; Teat, Simon J.; Wernsdorfer, Wolfgang; Piligkos, Stergios; Dalgarno, Scott J.; Brechin, Euan K.

2009-06-04T23:59:59.000Z

195

Spectroscopic Investigations of Selected Cyclic and Bicyclic Molecules  

E-Print Network (OSTI)

Several cyclic molecules along with two bicyclic molecules were investigated using infrared (IR), Raman, ultraviolet (UV) absorption, fluorescence excitation (FES), and single vibronic level fluorescence (SVLF) spectroscopies. The laser-induced fluorescence spectra (both fluorescence excitation and single vibronic level fluorescence) of jet-cooled 1,3-benzodioxan (13BZN) along with its ultraviolet absorption spectra have been recorded and analyzed in order to determine the vibrational quantum levels in both the ground and S1(pi,pi*) electronic excited states. A detailed energy map was established and utilized to better understand the structural and conformational differences between the ground and excited electronic states. Ab initio and DFT calculations were also carried out to complement the experimental work. The data allowed one-dimensional potential energy functions in terms of the ring-twisting coordinate to be calculated. A complete study of all of the vibrations of 13BZN in both its S0 ground and S1(pi,pi*) excited state was done utilizing several types of spectral data including infrared and Raman spectra. The vibrational frequencies of 13BZN were compared to those of the very similar 1,4-benzodioxan. The Raman and infrared spectra of dipicolinic acid (DPA), a component of anthrax spores, and dinicotinic acid (DNic) and their salts (CaDPA, Na2DPA, and CaDNic) have been recorded and the spectra have been assigned. Ab initio and DFT calculations were carried out to predict the structures and vibrational spectra and were compared to the experimental results. Theoretical calculations were also carried out for DPA dimers and DPA+2H2O to better understand the intermolecular interactions. 3-Methylindole (3MI), which serves as a structural model for the tryptophan side chain in proteins, has been investigated using vapor phase Raman spectroscopy. The vapor phase spectrum of 3MI complements previously reported Raman studies of 3MI solutions and related tryptophan derivatives. The analysis of the Raman spectrum of 3MI vapor was also supported here with newly obtained vapor phase infrared data and ab initio calculation to refine previous vibrational assignments. The present results provide an improved basis for assessing the dependence on the indoyl Raman signature on the local environment of the tryptophan side chain of proteins.

McCann, Kathleen Rae

2009-08-01T23:59:59.000Z

196

Mesoporous Silica Nanomaterials for Applications in Catalysis, Sensing, Drug Delivery and Gene Transfection  

SciTech Connect

The central theme of this dissertation is represented by the versatility of mesoporous silica nanomaterials in various applications such as catalysis and bio-applications, with main focus on biological applications of Mesoporous Silica Nanospheres (MSN). The metamorphosis that we impose to these materials from catalysis to sensing and to drug and gene delivery is detailed in this dissertation. First, we developed a synthetic method that can fine tune the amount of chemically accessible organic functional groups on the pores surface of MSN by exploiting electrostatic and size matching between the cationic alkylammonium head group of the cetyltrimethylammonium bromide (CTAB) surfactant and various anionic organoalkoxysilane precursors at the micelle-water interface in a base-catalyzed condensation reaction of silicate. Aiming nature imitation, we demonstrated the catalytic abilities of the MSNs, We utilized an ethylenediamine functional group for chelating Cu{sup 2+} as a catalytic functional group anchored inside the mesopores. Thus, a polyalkynylene-based conducting polymer (molecular wire) was synthesized within the Cu-functionalized MSNs silica catalyst. For sensing applications, we have synthesized a poly(lactic acid) coated mesoporous silica nanosphere (PLA-MSN) material that serves as a fluorescence sensor system for detection of amino-containing neurotransmitters in neutral aqueous buffer. We exploited the mesoporosity of MSNs for encapsulating pharmaceutical drugs. We examined bio-friendly capping molecules such as polyamidoamine dendrimers of generations G2 to G4, to prevent the drug leaching. Next, the drug delivery system employed MSNs loaded with Doxorubicin, an anticancer drug. The results demonstrated that these nano-Trojan horses have ability to deliver Doxorubicin to cancer cells and induce their death. Finally, to demonstrate the potential of MSN as an universal cellular transmembrane nanovehicle, we anchored positively charged dendrimers on the surface of MSN and utilize them to complex cationic DNA. The p-EGFP-CI gene-coated MSN nanocomposite was able to transfect cancer cell lines, such as human HeLa and CHO cancer cell lines. The gene carrier ability of MSNs was further proved by transfecting primary cells and cotransfecting of two different genes in cancer cell lines. In sum, MSN are versatile partners in several types of applications.

Daniela Rodica Radu

2005-12-19T23:59:59.000Z

197

Multiplexed single-molecule measurements with magnetic tweezers  

SciTech Connect

We present a method for performing multiple single-molecule manipulation experiments in parallel with magnetic tweezers. We use a microscope with a low magnification, and thus a wide field of view, to visualize multiple DNA-tethered paramagnetic beads and apply an optimized image analysis routine to track the three-dimensional position of each bead simultaneously in real time. Force is applied to each bead using an externally applied magnetic field. Since variations in the field parameters are negligible across the field of view, nearly identical manipulation of all visible beads is possible. However, we find that the error in the position measurement is inversely proportional to the microscope's magnification. To mitigate the increased error caused by demagnification, we have developed a strategy based on tracking multiple fixed beads. Our system is capable of simultaneously manipulating and tracking up to 34 DNA-tethered beads at 60 Hz with {approx}1.5 nm resolution and with {approx}10% variation in applied force.

Ribeck, Noah [Physics Department, University of California, Santa Barbara, Santa Barbara, California 93106 (United States); Saleh, Omar A. [Materials Department and Biomolecular Science and Engineering Program, University of California, Santa Barbara, Santa Barbara, California 93106 (United States)

2008-09-15T23:59:59.000Z

198

Single-molecule force spectroscopy: Practical limitations beyond Bell's model  

E-Print Network (OSTI)

Single-molecule force spectroscopy experiments, as well as a number of other physical systems, are governed by thermally activated transitions out of a metastable state under the action of a steadily increasing external force. The main observable in such experiments is the distribution of the forces, at which the escape events occur. The challenge in interpreting the experimental data is to relate them to the microscopic system properties. We work out a maximum likelihood approach and show that it is the optimal method to tackle this problem. When fitting actual experimental data it is unavoidable to assume some functional form for the force-dependent escape rate. We consider a quite general and common such functional form and demonstrate by means of data from a realistic computer experiment that the maximum number of fit parameters that can be determined reliably is three. They are related to the force-free escape rate and the position and height of the activation barrier. Furthermore, the results for the first two of these fit parameters show little dependence on the assumption about the manner in which the barrier decreases with the applied force, while the last one, the barrier height in the absence of force, depends strongly on this assumption.

Sebastian Getfert; Mykhaylo Evstigneev; Peter Reimann

2008-05-19T23:59:59.000Z

199

Spectroscopy, Thermochemistry, and Reactivity of Lanthanide and Actinide Molecules  

SciTech Connect

The research undertaken under this grant is described in this document. The document describes progress in the construction of an instrument for recording photodissociation action spectra of mass-selected cryo-cooled cations. The instrument is not yet functional, but we anticipate trapping ions and conducting photodissociation experiments before the end of the year. It also describes resonant two-photon ionization spectra that have been recorded for uranium mononitride (UN) in the visible portion of the spectrum. These experiments are still underway at the present time. Although the spectra are a bit difficult to properly fit, due to upper state perturbations, it appears that the molecule has a ground state with {Omega} = 3.5 and a bond length of approximately 1.76 {angstrom}. Finally, results on the thermochemistry and reactivity of Th{sup +} are presented. In these studies the bond energies of the following bonds have been determined: D{sub 0}(Th{sup +}-2O) = 10.2 {+-} 0.2 eV; D0(Th{sup +}-N) = 6.69 {+-} 0.35 eV; D0(Th{sup +}-O) = 8.40 {+-} 0.28 eV; D{sub 0}(OTh{sup +}-O) = 1.8 {+-} 0.4 eV.

Morse, Michael D.; Armentrout, Peter B.

2012-08-16T23:59:59.000Z

200

A Mechanism for Hadron Molecule Production in p pbar(p) Collisions  

E-Print Network (OSTI)

We propose a mechanism allowing the formation of loosely bound molecules of charmed mesons in high energy proton-(anti)proton collisions.

A Esposito; F Piccinini; A Pilloni; AD Polosa

2013-05-02T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

Detection and Imaging of He{sub 2} Molecules in Superfluid Helium  

SciTech Connect

We present data that show a cycling transition can be used to detect and image metastable He{sub 2} triplet molecules in superfluid helium. We demonstrate that limitations on the cycling efficiency due to the vibrational structure of the molecule can be mitigated by the use of repumping lasers. Images of the molecules obtained using the method are also shown. This technique gives rise to a new kind of ionizing radiation detector. The use of He{sub 2} triplet molecules as tracer particles in the superfluid promises to be a powerful tool for visualization of both quantum and classical turbulence in liquid helium.

Rellergert, W. G.; Cahn, S. B.; Garvan, A.; Hanson, J. C.; Lippincott, W. H.; Nikkel, J. A.; McKinsey, D. N. [Department of Physics, Yale University, New Haven, Connecticut 06520 (United States)

2008-01-18T23:59:59.000Z

202

Exploring Self-Assembly and Photomechanical Switching Properties of Molecules at Surfaces  

E-Print Network (OSTI)

molecule. Angewandte Chemie- International Edition, 45(4):molecular machines. Angewandte Chemie-International Edition,activation. Angewandte Chemie-International Edition, 40(16):

Cho, Jongweon

2010-01-01T23:59:59.000Z

203

NMR STUDIES OF LIQUID CRYSTALS AND MOLECULES DISSOLVED IN LIQUID CRYSTAL SOLVENTS  

E-Print Network (OSTI)

Multiple Quantum NMR as a Method for Studying MoleculesUniaxial Phases ..•. •••• 167 The NMR Symmetry Group of aA HIGH FIELD NMR SPECTROMETER Introduction Frequency and

Drobny, G.P.

2010-01-01T23:59:59.000Z

204

Matrix, Drug Testing for DOE Security Clearance - September 1, 2011 |  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Matrix, Drug Testing for DOE Security Clearance - September 1, 2011 Matrix, Drug Testing for DOE Security Clearance - September 1, 2011 Matrix, Drug Testing for DOE Security Clearance - September 1, 2011 September 1, 2011 The following matrix identifies those individuals required to have a current negative drug test as a prerequisite for being processed for a security clearance The following matrix identifies those individuals required to have a current negative drug test as a prerequisite for being processed for a security clearance. A current test is one taken within 60 calendar days of the individual's SF-86/SF-86C signature date. For those cases where no such form is collected (e.g. reciprocity) the test must have been taken within 60 calendar days of the date of the request for security clearance. Matrix, Drug Testing for DOE security clearance - September 1, 2011

205

DOE Laboratories Help Develop Promising New Cancer Fighting Drug,  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Laboratories Help Develop Promising New Cancer Fighting Drug, Laboratories Help Develop Promising New Cancer Fighting Drug, Vemurafenib DOE Laboratories Help Develop Promising New Cancer Fighting Drug, Vemurafenib August 18, 2011 - 1:03pm Addthis Powerful X-Rays Enable Development of Successful Treatment for Melanoma and Other Life-Threatening Diseases WASHINGTON, DC - Powerful X-ray technology developed at the U.S. Department of Energy's (DOE's) national laboratories is revealing new insights into diseases ranging from Alzheimer's to the swine flu, and, most recently, enabled the discovery of a groundbreaking new drug treatment for malignant melanoma, the deadliest form of skin cancer. The drug, Zelboraf (vemurafenib), received Food and Drug Administration (FDA) approval on Wednesday. In showing the structures of diseased and

206

Light Sources Help Discover New Drug Against Melanoma | Department of  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Light Sources Help Discover New Drug Against Melanoma Light Sources Help Discover New Drug Against Melanoma Light Sources Help Discover New Drug Against Melanoma July 18, 2011 - 12:07pm Addthis The new anti-cancer drug, vemurafenib, is the green honeycomb structure at middle left. Four dotted red lines show where it attaches to a target area in the mutated enzyme, disabling it from promoting the growth of tumors. | Image courtesy of Plexxikon Inc. The new anti-cancer drug, vemurafenib, is the green honeycomb structure at middle left. Four dotted red lines show where it attaches to a target area in the mutated enzyme, disabling it from promoting the growth of tumors. | Image courtesy of Plexxikon Inc. Mike Ross Science Writer at SLAC National Accelerator Laboratory What does this mean for me? A new drug designed to fight melanoma was discovered thanks to the

207

DOE Laboratories Help Develop Promising New Cancer Fighting Drug,  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Laboratories Help Develop Promising New Cancer Fighting Drug, Laboratories Help Develop Promising New Cancer Fighting Drug, Vemurafenib DOE Laboratories Help Develop Promising New Cancer Fighting Drug, Vemurafenib August 18, 2011 - 1:03pm Addthis Powerful X-Rays Enable Development of Successful Treatment for Melanoma and Other Life-Threatening Diseases WASHINGTON, DC - Powerful X-ray technology developed at the U.S. Department of Energy's (DOE's) national laboratories is revealing new insights into diseases ranging from Alzheimer's to the swine flu, and, most recently, enabled the discovery of a groundbreaking new drug treatment for malignant melanoma, the deadliest form of skin cancer. The drug, Zelboraf (vemurafenib), received Food and Drug Administration (FDA) approval on Wednesday. In showing the structures of diseased and

208

Computational study of the transport mechanisms of molecules and ions in solid materials  

E-Print Network (OSTI)

Transport of ions and molecules in solids is a very important process in many technological applications, for example, in drug delivery, separation processes, and in power sources such as ion diffusion in electrodes or in solid electrolytes. Progress in the understanding of the ionic and molecular transport mechanisms in solids can be used to substantially increase the performance of devices. In this dissertation we use ab initio calculations and molecular dynamics simulations to investigate the mechamisn of transport in solid. We first analyze molecular transport and storage of H2. Different lightweight carbon materials have been of great interest for H2 storage. However, pure carbon materials have low H2 storage capacity at ambient conditions and cannot satisfy current required storage capacities. Modification of carbon materials that enhance the interaction between H2 and absorbents and thus improve the physisorption of H2, is needed for hydrogen storage. In this dissertation, corannulene and alkali metal-doped corannulene are investigated as candidate materials for hydrogen storage. Molecularalso investigated. Using computational chemistry, we predict enhanced H2 adsorption on molecular systems with modification and hydrogen uptake can reach DOE target of 6.5wt% at at 294 bar at 273 K, and 309 bar at 300 K. In the second part of this dissertation, we study the lithium ion transport from a solid electrolyte phase to a solid electrode phase. Improvement of ionic transport in solid electrolytes is a key element in the development of the solid lithium ion batteries. One promising material is dilithium phthalocyanine (Li2Pc), which upon self-assembly may form conducting channels for fast ion transport. Computational chemistry is employed to investigate such phenomena: (1) to analyze the crystalline structure of Li2Pc and formation of conducting channels; (2) to understand the transport of Li ions inside channels driven by an electric field; (3) to study the continuity of the conducting channels through interface. The study shows Li2Pc has higher conductivity than PEO as electrolyte.

Zhang, Yingchun

2006-05-01T23:59:59.000Z

209

Higher Prices from Entry: Pricing of Brand-Name Drugs  

E-Print Network (OSTI)

4 Bertrand and Cartel Prices Vary with z 7T, CS L Figure 5Distance Cumulative Abnormal Price Changes (%) Dissimilarof New Drug Figure 6 Cumulative Unexpected Price Effects

Perloff, Jeffrey M.; Suslow, Valerie Y.; Seguin, Paul J.

1995-01-01T23:59:59.000Z

210

Office of Departmental Personnel Security - Drug Testing for...  

NLE Websites -- All DOE Office Websites (Extended Search)

Departmental Personnel Security Home Mission and Functions PERSEC Corner Clearance Automation Departmental Personnel Security FAQs Drug Testing for DOE Positions FAQs...

211

Skeletal muscle biomechanics drives intramuscular transport of locally delivered drugs  

E-Print Network (OSTI)

Introduction: Effective local drug delivery to contractile tissues such as skeletal muscle requires a thorough understanding of the impact of mechanical loads on intramuscular pharmacokinetics. Current preparations for ...

Wu, Peter I-Kung

2007-01-01T23:59:59.000Z

212

Unveiling the Molecular Structure of the Target of Many Drugs...  

NLE Websites -- All DOE Office Websites (Extended Search)

2002 2001 | 2000 | 1998 | Subscribe to APS Science Highlights rss feed Unveiling the Molecular Structure of the Target of Many Drugs DECEMBER 3, 2007 Bookmark and Share Structure...

213

Drug Inventory Control : Case: Thai International Hospital Mahasarakham.  

E-Print Network (OSTI)

??This final thesis was conducted for Thai International Hospital Maharakham, a medium sized private hospital, located in the northeastern region of Thailand. Since drug expenditure… (more)

Theptong, Jutamas

2010-01-01T23:59:59.000Z

214

Evaluation of centrally acting drugs in mice with fighting behaviour ...  

Science Conference Proceedings (OSTI)

From the Department of Pharmacology, Medical Research Laboratories. Chas. Pfizer & Co., Groton, Conn., U.S.A.. Evaluation of Centrally Acting Drugs in Mice.

215

The (In)Security of Drug Testing - Vulnerability Assessment Team...  

NLE Websites -- All DOE Office Websites (Extended Search)

Selected Papers > The (In)Security of Drug Testing VAT Projects Introducing the VAT Adversarial Vulnerability Assessments Safety Tags & Product Counterfeiting Election Security...

216

Ethics and Drug-Free Certification Form  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

NEW EMPLOYEE ORIENTATION NEW EMPLOYEE ORIENTATION ETHICS BRIEFING CERTIFICATION OF ______________________________ (Print Name) I hereby certify that I have reviewed the New Employee Orientation information on the Standards of Ethical Conduct for Employees in the Executive Branch, 5 C.F. R. Part 2635, and the DOE 3792.3 Drug-Free Federal Workplace Testing Program. Further, I certify that I understand that all Department of Energy employees, other than Special Government Employees, must obtain prior written approval from their immediate supervisor and an ethics counselor prior to engaging in outside activities, regardless of whether those activities are compensated. I understand that this requirement includes approval of any activities in which I am engaged upon entering Federal

217

Asymptotics of the ground state energy of heavy molecules in self-generated magnetic field  

E-Print Network (OSTI)

We consider asymptotics of the ground state energy of heavy atoms and molecules in the self-generatedl magnetic field and derive it including Scott, and in some cases even Schwinger and Dirac corrections (if magnetic field is not too strong). We also consider related topics: an excessive negative charge, ionization energy and excessive positive charge when atoms can still bind into molecules.

Victor Ivrii

2013-03-19T23:59:59.000Z

218

Method and apparatus for passive optical dosimeter comprising caged dye molecules  

DOE Patents (OSTI)

A new class of ultraviolet dosimeters is made possible by exposing caged dye molecules, which generate a dye molecule on exposure to ultraviolet radiation, to an exterior environment. Applications include sunburn monitors, characterizing the UV exposure history of UV-sensitive materials, especially including structural plastics, and use in disposable `one-use` optical equipment, especially medical devices.

Sandison, David R. (Edgewood, NM)

2001-07-03T23:59:59.000Z

219

Generative Models for Super-Resolution Single Molecule Microscopy Images of Biological Structures  

E-Print Network (OSTI)

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41 3.2 Conventional fluorescence image (A) and STORM reconstruction (B,C) of annular clathrin introduced by Ernst Abbe in 1873. Super-resolution (SR) imaging has led to various important studies the fluorescence of the molecules so that a subset of molecules are emitting at any given time and thus

220

Electrochemical detection of single molecules using abiotic nanopores having electrically tunable dimensions  

DOE Patents (OSTI)

A barrier structure for use in an electrochemical stochastic membrane sensor for single molecule detection. The sensor is based upon inorganic nanopores having electrically tunable dimensions. The inorganic nanopores are formed from inorganic materials and an electrically conductive polymer. Methods of making the barrier structure and sensing single molecules using the barrier structure are also described.

Sansinena, Jose-Maria (Los Alamos, NM); Redondo, Antonio (Los Alamos, NM); Olazabal, Virginia (Los Alamos, NM); Hoffbauer, Mark A. (Los Alamos, NM); Akhadov, Elshan A. (Los Alamos, NM)

2009-12-29T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

Molecular aptamers for drug delivery Weihong Tan1,2  

E-Print Network (OSTI)

University, Xiamen Fujian, 361005, China The active targeting of drugs in a cell-, tissue- or diseaseMolecular aptamers for drug delivery Weihong Tan1,2 , Hui Wang2 , Yan Chen1,2,3 , Xiaobing Zhang1, 410082, China 2 Center for Research at Bio/Nano Interface, Department of Chemistry, Department

Tan, Weihong

222

(WPI-iCeMS) Pure Nano Drugs*  

E-Print Network (OSTI)

(WPI-iCeMS) SN-38 50 nm * Pure Nano Drugs* SN-38 10 HepG2* JST (-STEP Permeation and Retention (EPR)* EPR 20100 nm SN-38 SN-38 * SN-38 * SN-38 20 SN-38 Pure Nano Drugs

Takada, Shoji

223

How molecular imaging is speeding up antiangiogenic drug development  

E-Print Network (OSTI)

How molecular imaging is speeding up antiangiogenic drug development Weibo Cai,1 Jianghong Rao,1 Sanjiv S. Gambhir,1,2 and Xiaoyuan Chen1 1 The Molecular Imaging Program at Stanford, Department. The shift in recent drug discovery to novel agents against specific molecular targets high- lights the need

Rao, Jianghong

224

Topo II: An Enzyme Target for Antibacterial and Cancer Drugs  

NLE Websites -- All DOE Office Websites (Extended Search)

Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II topoisomerase (topo II) that is responsible for untangling coiled strands of the chromosome during cell division. Preventing topo II from disentangling a cell's DNA is fatal to the cell, which is why drugs that target topo II serve as agents against bacterial infections and some forms of cancer. This first ever structural image of topo II should help in the development of future antibacterial and anticancer drugs that are even more effective and carry fewer potential side effects.

225

Topo II: An Enzyme Target for Antibacterial and Cancer Drugs  

NLE Websites -- All DOE Office Websites (Extended Search)

Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print The veil has finally been lifted on an enzyme that is critical to the process of DNA transcription and replication and is a prime target of antibacterial and anticancer drugs. Researchers at Berkeley Lab and the University of California, Berkeley, have produced the first three-dimensional structural images of a DNA-bound type II topoisomerase (topo II) that is responsible for untangling coiled strands of the chromosome during cell division. Preventing topo II from disentangling a cell's DNA is fatal to the cell, which is why drugs that target topo II serve as agents against bacterial infections and some forms of cancer. This first ever structural image of topo II should help in the development of future antibacterial and anticancer drugs that are even more effective and carry fewer potential side effects.

226

NRC drug-free workplace plan. Revision 1  

SciTech Connect

On September 15, 1986, President Reagan signed Executive Order 12564, establishing the goal of a Drug-Free Federal Workplace. The Order made it a condition of employment that all Federal employees refrain from using illegal drugs on or off duty. On July 11, 1987, Congress passed legislation affecting implementation of the Executive Order under Section 503 of the Supplemental Appropriations Act of 1987, Public Law 100-71 (the Act). The Nuclear Regulatory Commission first issued the NRC Drug Testing Plan to set forth objectives, policies, procedures, and implementation guidelines to achieve a drug-free Federal workplace, consistent with the Executive Order and Section 503 of the Act. Revision 1, titled, ``NRC Drug-Free Workplace Plan,`` supersedes the previous version and its supplements and incorporates changes to reflect current guidance from the Department of Justice, the Department of Health and Human Services, as well as other guidance.

1997-11-01T23:59:59.000Z

227

Fabrication and testing analysis of tapered silicon microneedles for drug delivery applications  

Science Conference Proceedings (OSTI)

Drug delivery plays an important role in the treatment of disease, and the equipment used for drug delivery has a great impact on the delivery efficiency of drugs. Recently developed for drug delivery, the new microneedle apparatus has the potential ... Keywords: Chemical etching, Dicing saw, Drug delivery, Microneedles

Xiao-Xiao Yan, Jing-Quan Liu, Shui-Dong Jiang, Bin Yang, Chun-Sheng Yang

2013-11-01T23:59:59.000Z

228

Reliable Formation of Single Molecule Junctions with Air-Stable Diphenylphosphine Linkers  

SciTech Connect

We measure the conductance of single Au-molecule-Au junctions with a series of air-stable diphenylphosphine-terminated molecules using the scanning tunneling microscope-based break junction technique. Thousands of conductance versus displacement traces collected for each molecule are used to statistically analyze junction conductance and evolution upon elongation. Measured conductances for a series of alkane-based molecules exhibit an exponential decrease with increasing length, as expected for saturated molecules, with a tunneling decay constant of 0.98 {+-} 0.04. Measurements of junction elongation indicate strong metal-molecule binding, with a length that increases with the number of methylene groups in the backbone. Measured conductance histograms for four molecules with short, unsaturated backbones (e.g., benzene) are much broader with less well-defined peaks. These measurements are supported by density function theory calculations. The phosphine binds selectively to under-coordinated gold atoms through a donor-acceptor bond with a binding energy of about 1 eV. The calculated tunnel coupling correlates very well with experiment.

Parameswaran, R.; Hybertsen, M.; Widawsky, J.R.; Vázquez H.; Park, Y.S.; Boardman, B.M.; Nuckolls, C.; Steigerwald, M.L.; Venkataraman, L.

2010-07-15T23:59:59.000Z

229

Trace Detection of Metastable Helium Molecules in Superfluid Helium by Laser-Induced Fluorescence  

SciTech Connect

We describe an approach to detecting ionizing radiation that combines the special properties of superfluid helium with the sensitivity of quantum optics techniques. Ionization in liquid helium results in the copious production of metastable He{sub 2} molecules, which can be detected by laser-induced fluorescence. Each molecule can be probed many times using a cycling transition, resulting in the detection of individual molecules with high signal to noise. This technique could be used to detect neutrinos, weakly interacting massive particles, and ultracold neutrons, and to image superfluid flow in liquid {sup 4}He.

McKinsey, D. N.; Lippincott, W.H.; Nikkel, J.A.; Rellergert, W.G. [Department of Physics, Yale University, P.O. Box 208120, New Haven, Connecticut 06520 (United States)

2005-09-09T23:59:59.000Z

230

Relativistic study of the nuclear anapole moment effects in diatomic molecules  

E-Print Network (OSTI)

Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density functional theory and accounting for core polarization effects. Heavy diatomic molecules are good candidates for the successful measurement of the nuclear anapole moment, which is the dominant NSD parity violation term in heavy elements. Improved results for the molecules studied in our previous publication [Borschevsky et al., Phys. Rev. A 85, 052509 (2012)] are presented along with the calculations for a number of new promising candidates for the nuclear anapole measurements.

Borschevsky, A; Dzuba, V A; Flambaum, V V; Schwerdtfeger, P

2013-01-01T23:59:59.000Z

231

Commercial potential for thermal & magnetic sensitive polymer in drug delivery applications  

E-Print Network (OSTI)

Thermal and magnetically sensitive polymers are a new class of materials with unique properties suitable for applications in drug delivery. Specifically, these polymers can be combined with a drug reservoir to make a drug ...

Edward, Jonathan M. (Jonathan Mark)

2008-01-01T23:59:59.000Z

232

Facilitators of and Barriers to Methadone Maintenance Treatment Enrollment among Opioid Injecting Drug Users in Hai Phong, Vietnam, 2011  

E-Print Network (OSTI)

people who use drugs in Cambodia, China, Malaysia and Vietpeople who use drugs in Cambodia, China, Malaysia and Vietprovince, China. International Journal of Drug Policy, 20,

Nguyen, Nguyen Binh

2012-01-01T23:59:59.000Z

233

Partnership Status, Continued Drug Use and Treatment Adherence among Newly Enrolled Methadone Maintenance Therapy Patients in China  

E-Print Network (OSTI)

Therapy Patients in China Abstract Introduction: Drug users'among young male drug users in southwest China. AIDS, 10 (W. , Improving drug addiction treatment in China. Addiction,

Wan, Dai

2012-01-01T23:59:59.000Z

234

Assembly and detection of viruses and biological molecules on inorganic surfaces  

E-Print Network (OSTI)

This work is composed of three distinct, albeit related, projects. Each project is an exploration of the ways in which interactions between inorganic surfaces and biological molecules can be advantageously exploited. The ...

Sinensky, Asher Keeling

2007-01-01T23:59:59.000Z

235

Artificial molecules that switch "handedness" at light-speed  

NLE Websites -- All DOE Office Websites (Extended Search)

Artificial molecules that switch "handedness" Artificial molecules that switch "handedness" Artificial molecules that switch "handedness" at light-speed Researchers create the first artificial molecules whose chirality can be rapidly switched from a right-handed to a left-handed orientation with a beam of light. July 10, 2012 Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma physics and new materials. Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy

236

Argonne TTRDC - TransForum v10n1 - New Molecule for Batteries  

NLE Websites -- All DOE Office Websites (Extended Search)

New Molecule Could Help Make Batteries Safer, Less Expensive New Molecule Could Help Make Batteries Safer, Less Expensive Charge transfer mechanism for Li-ion battery overcharge protection Charge Transfer Mechanism for Li-ion Battery Overcharge Protection. When the battery is overcharged, the redox shuttle (bottom molecule) will be oxidized by losing an electron to the positive electrode. The radical cation formed (top molecule) will then diffuse back to the negative electrode, causing the cation to obtain an electron and be reduced. The net reaction is to shuttle electrons from the positive electrode to the negative electrode without causing chemical damage to the battery. Safety, life and cost are three of the major barriers to making commercially-viable lithium-ion batteries for plug-in hybrid electric

237

Enhanced production of HD and D_2 molecules on small dust grains in diffuse clouds  

E-Print Network (OSTI)

Motivated by recent observations of deuterated molecules in the interstellar medium, we examine the production of HD and D$_2$ molecules on dust grain surfaces. A mechanism for the enhanced production of these deuterated molecules is studied. This mechanism applies on grain surfaces on which D atoms stick more strongly than H atoms, under conditions of low flux and within a suitable range of temperatures. It is shown that under these conditions the production rates of HD and D$_2$ are greatly enhanced (vs. the H$_2$ production rate) compared with the expected rates based on the adsorption of gas-phase atomic abundances of D and H. The enhancement in the formation rate of HD is comparable with the enhancement due to gas-phase ion-molecule reactions in diffuse clouds.

Azi Lipshtat; Ofer Biham; Eric Herbst

2003-11-23T23:59:59.000Z

238

A hybrid model for prediction of peptide binding to MHC molecules  

Science Conference Proceedings (OSTI)

We propose a hybrid classification system for predicting peptide binding to major histocompatibility complex (MHC) molecules. This system combines Support Vector Machine (SVM) and Stabilized Matrix Method (SMM). Its performance was assessed using ROC ...

Ping Zhang; Vladimir Brusic; Kaye Basford

2008-11-01T23:59:59.000Z

239

Under the Microscope: Single Molecule Symposium at the University of Michigan, 2006ABSTRACT  

E-Print Network (OSTI)

; sin- gle molecule fluorescence resonance energy transfer; molecular dynamics simulations; optical questions in modern biology. Fluores- cence resonance energy transfer (FRET), for example, has recently, and exciting applications. Paul Barbara (University of Texas Austin, Chemistry and Biochemistry), FIGURE

Walter, Nils G.

240

Enhanced discrimination of DNA molecules in nanofluidic channels through multiple measurements  

E-Print Network (OSTI)

Nanofluidic sensing elements have been the focus of recent experiments for numerous applications ranging from nucleic acid fragment sizing to single-molecule DNA sequencing. These applications critically rely on high ...

Sen, Yi-Heng

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

From Artificial Atoms to Nanocrystal Molecules: Preparation and Properties of More Complex Nanostructures  

Science Conference Proceedings (OSTI)

Quantum dots, which have found widespread use in fields such as biomedicine, photovoltaics, and electronics, are often called artificial atoms due to their size-dependent physical properties. Here this analogy is extended to consider artificial nanocrystal molecules, formed from well-defined groupings of plasmonically or electronically coupled single nanocrystals. Just as a hydrogen molecule has properties distinct from two uncoupled hydrogen atoms, a key feature of nanocrystal molecules is that they exhibit properties altered from those of the component nanoparticles due to coupling. The nature of the coupling between nanocrystal atoms and its response to vibrations and deformations of the nanocrystal molecule bonds are of particular interest. We discuss synthetic approaches, predicted and observed physical properties, and prospects and challenges toward this new class of materials.

Choi, Charina L; Alivisatos, A Paul

2009-10-20T23:59:59.000Z

242

Ionization of oriented carbonyl sulfide molecules by intense circularly polarized laser pulses  

Science Conference Proceedings (OSTI)

We present combined experimental and theoretical results on strong-field ionization of oriented carbonyl sulfide molecules by circularly polarized laser pulses. The obtained molecular frame photoelectron angular distributions show pronounced asymmetries perpendicular to the direction of the molecular electric dipole moment. These findings are explained by a tunneling model invoking the laser-induced Stark shifts associated with the dipoles and polarizabilities of the molecule and its unrelaxed cation. The focus of the present article is to understand the strong-field ionization of one-dimensionally-oriented polar molecules, in particular asymmetries in the emission direction of the photoelectrons. In the following article [Phys. Rev. A 83, 023406 (2011)] the focus is to understand strong-field ionization from three-dimensionally-oriented asymmetric top molecules, in particular the suppression of electron emission in nodal planes of molecular orbitals.

Dimitrovski, Darko; Abu-samha, Mahmoud; Madsen, Lars Bojer; Filsinger, Frank; Meijer, Gerard; Kuepper, Jochen [Lundbeck Foundation Theoretical Center for Quantum System Research, Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Holmegaard, Lotte; Kalhoej, Line [Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Nielsen, Jens H. [Department of Physics, Aarhus University, DK-8000 Aarhus C (Denmark); Stapelfeldt, Henrik [Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Interdisciplinary Nanoscience Center (iNANO), Aarhus University, DK-8000 Aarhus C (Denmark)

2011-02-15T23:59:59.000Z

243

Chromatin-targeting small molecules cause class-specific transcriptional changes in pancreatic endocrine cells  

E-Print Network (OSTI)

Under the instruction of cell-fate–determining, DNA-binding transcription factors, chromatin-modifying enzymes mediate and maintain cell states throughout development in multicellular organisms. Currently, small molecules ...

Kubicek, Stefan

244

On single-molecule DNA sequencing with atomic force microscopy using functionalized carbon nanotube probes  

E-Print Network (OSTI)

A novel DNA sequencing method is proposed based on the specific binding nature of nucleotides and measured by an atomic force microscope (AFM). A single molecule of DNA is denatured and immobilized on an atomically fiat ...

Burns, Daniel James

2004-01-01T23:59:59.000Z

245

Improvement of conversion efficiency of atom-molecule Bose-Einstein condensate  

E-Print Network (OSTI)

We investigate the stimulated Raman adiabatic passage in two-color photoassociation for a atom-molecule Bose-Einstein condensate. By applying two time-varying Guassian laser pulses that fulfill generalized two-photon resonance condition, we obtain highly efficient atom-molecule conversion. The efficiency depends on the free-bound detuning and the delay time between the two pulses. By adjusting the parameters optimally, we achieve 92% conversion efficiency.

Guang-Ri Jin; Sang Wook Kim

2007-09-30T23:59:59.000Z

246

Spin states of para-water and ortho-water molecule in gas and liquid phases  

E-Print Network (OSTI)

Spin degrees of freedom of water molecule in gas and liquid state were investigated in order to provide a reasonable answer about the unsolved problem of a long-term behavior of water spin isomers. The approach used involves an assumption that molecules change their spin state from a pure state to a mixed one when they interact with some sorts of adsorbent surface. Some models and conceptions of the quantum information processing were used.

V. K. Konyukhov

2009-09-23T23:59:59.000Z

247

SINGLE MOLECULE APPROACHES TO BIOLOGY, 2010 GORDON RESEARCH CONFERENCE, JUNE 27-JULY 2, 2010, ITALY  

SciTech Connect

The 2010 Gordon Conference on Single-Molecule Approaches to Biology focuses on cutting-edge research in single-molecule science. Tremendous technical developments have made it possible to detect, identify, track, and manipulate single biomolecules in an ambient environment or even in a live cell. Single-molecule approaches have changed the way many biological problems are addressed, and new knowledge derived from these approaches continues to emerge. The ability of single-molecule approaches to avoid ensemble averaging and to capture transient intermediates and heterogeneous behavior renders them particularly powerful in elucidating mechanisms of biomolecular machines: what they do, how they work individually, how they work together, and finally, how they work inside live cells. The burgeoning use of single-molecule methods to elucidate biological problems is a highly multidisciplinary pursuit, involving both force- and fluorescence-based methods, the most up-to-date advances in microscopy, innovative biological and chemical approaches, and nanotechnology tools. This conference seeks to bring together top experts in molecular and cell biology with innovators in the measurement and manipulation of single molecules, and will provide opportunities for junior scientists and graduate students to present their work in poster format and to exchange ideas with leaders in the field. A number of excellent poster presenters will be selected for short oral talks. Topics as diverse as single-molecule sequencing, DNA/RNA/protein interactions, folding machines, cellular biophysics, synthetic biology and bioengineering, force spectroscopy, new method developments, superresolution imaging in cells, and novel probes for single-molecule imaging will be on the program. Additionally, the collegial atmosphere of this Conference, with programmed discussion sessions as well as opportunities for informal gatherings in the afternoons and evenings in the beauty of the Il Ciocco site in Tuscany, provides an avenue for scientists from different disciplines to interact and brainstorm and promotes cross-disciplinary collaborations directed toward compelling biological problems.

Professor William Moerner

2010-07-09T23:59:59.000Z

248

Solution processable organic polymers and small molecules for bulk-heterojunction solar cells: A review  

Science Conference Proceedings (OSTI)

Solution processed bulk heterojunction (BHJ) organic solar cells (OSCs) have gained wide interest in past few years and are established as one of the leading next generation photovoltaic technologies for low cost power production. Power conversion efficiencies up to 6% and 6.5% have been reported in the literature for single layer and tandem solar cells, respectively using conjugated polymers. A recent record efficiency about 8.13% with active area of 1.13 cm{sup 2} has been reported. However Solution processable small molecules have been widely applied for photovoltaic (PV) devices in recent years because they show strong absorption properties, and they can be easily purified and deposited onto flexible substrates at low cost. Introducing different donor and acceptor groups to construct donor--acceptor (D--A) structure small molecules has proved to be an efficient way to improve the properties of organic solar cells (OSCs). The power conversion efficiency about 4.4 % has been reported for OSCs based on the small molecules. This review deals with the recent progress of solution processable D--A structure small molecules and discusses the key factors affecting the properties of OSCs based on D--A structure small molecules: sunlight absorption, charge transport and the energy level of the molecules.

Sharma, G. D. [Physics Department, Molecular Electronic and Optoelectronic Device Laboratory JNV University, Jodhpur (Raj.) 342005 (India)

2011-10-20T23:59:59.000Z

249

Biosynthetic engineering for the assembly of better drugs  

E-Print Network (OSTI)

The declining prospects of innovator pharmaceutical companies have been attributed to their inability to discover leads that bind to novel protein domains. All of the 21,000-odd drug products that have ever been approved ...

Yadav, Vikramaditya Ganapati

2013-01-01T23:59:59.000Z

250

FACT SHEET ON THE CONSEQUENCES OF A FAILED DRUG TEST  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

SHEET ON THE CONSEQUENCES OF A POSITIVE DRUG TEST SHEET ON THE CONSEQUENCES OF A POSITIVE DRUG TEST The Secretary has determined that applicants for, and holders of, a DOE "Q" or "L" access authorization (security clearance) will be in Testing Designated Positions (TDP) as specified in DOE Order 3792.3, Drug-Free Federal Workplace Testing Implementation Program, for federal employees, and Title 10 Code of Federal Regulations, Part 707, Workplace Substance Abuse Programs at DOE Sites, for contractor employees. Accordingly, individuals who are either in, or are selected for, a TDP are subject to applicant, random, and "for cause" testing. The information below summarizes the consequences of a positive test for drugs for each category of

251

Implementation Guidance, Drug Testing - December 3, 2007 | Department of  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Implementation Guidance, Drug Testing - December 3, 2007 Implementation Guidance, Drug Testing - December 3, 2007 Implementation Guidance, Drug Testing - December 3, 2007 December 3, 2007 Implementation guidance for applicants for, and holders of, a Department of Energy (DOE) Q or L access authorization (security clearance) selected for Testing Designated Positions (TDP) As established in his memorandum dated September 14, 2007, the Secretary has determined that applicants for, and holders of, a Department of Energy (DOE) Q or L access authorization (security clearance) will be in Testing Designated Positions (TDP) as specified in DOE Order 3792.3, Drug-Free Federal Workplace Testing Implementation Program, for Federal employees, and Title 10, Code of Federal Regulations, Part 707, Workplace Substance Abuse Programs at DOE Sites, for contractor employees. Accordingly,

252

Essays on prescription drug benefits in Medicare managed care  

E-Print Network (OSTI)

In this thesis, I estimate a structural demand model for prescription drug benefits by Medicare beneficiaries using data from the Medicare HMO program. I then use the utility parameter estimates to explore other questions ...

Hall, Anne Elizabeth, 1971-

2005-01-01T23:59:59.000Z

253

Nanoporous silicon as drug delivery systems for cancer therapies  

Science Conference Proceedings (OSTI)

Porous silicon nanoparticles have been established as excellent candidates for medical applications as drug delivery devices, due to their excellent biocompatibility, biodegradability, and high surface area. The simple fabrication method by electrochemical ...

Sazan M. Haidary; Emma P. Córcoles; Nihad K. Ali

2012-01-01T23:59:59.000Z

254

Biocompatibility of an implantable ophthalmic drug delivery device  

E-Print Network (OSTI)

Diseases of the posterior eye present clinicians with a treatment challenge mainly due to the region's inaccessible location. Several drugs, including those available for the treatment of exudative age-related macular ...

Cohen, Sarah J. (Sarah Jennifer)

2007-01-01T23:59:59.000Z

255

Neutrons' view of hydrogen yields insight into HIV drug design...  

NLE Websites -- All DOE Office Websites (Extended Search)

Neutrons' view of hydrogen yields insight into HIV drug design ORNL-led study demonstrates relevance of neutrons in biomedical research An ORNL-led team used neutrons to study the...

256

Molecular research suggests shift needed in how drugs are created  

NLE Websites -- All DOE Office Websites (Extended Search)

Molecular research suggests shift needed in how drugs are created -Press: Release Number: PR-UIUC-05-2 -Source: University of Illinois at Urbana Champaign -Date issued: October 3,...

257

Noninvasive quantification of drug delivery from an implantable MEMS device  

E-Print Network (OSTI)

(cont.) sensors in vivo in real time and corroborated by scintillation of urine samples. The goal of monitoring drug delivery from an implant in vivo, in real time and without disturbing the tissue environment, was ...

Johnson, Audrey M., 1976-

2005-01-01T23:59:59.000Z

258

Carbon dating impacts non-proliferation, drug research and climate...  

NLE Websites -- All DOE Office Websites (Extended Search)

25 years of carbon dating. Carbon dating impacts non-proliferation, drug research and climate change Anne M Stark, LLNL, (925) 422-9799, stark8@llnl.gov Lawrence Livermore...

259

A fully implantable intracochlear drug delivery device : development and characterization  

E-Print Network (OSTI)

In a collaborative effort with the Massachusetts Eye and Ear Infirmary, Draper Laboratory is developing an implantable microfluidic drug delivery system for long-term treatment of inner ear disorders and prevention of ...

Swan, Erin Eileen Leary, 1976-

2009-01-01T23:59:59.000Z

260

Needle-free drug delivery using shock wave techniques  

E-Print Network (OSTI)

A recent advancement in the area of needle-free injection systems has been the development of devices capable of epidermal delivery of powder medications. These devices use high-pressure compressed gas to accelerate drug ...

Pavlov, Atanas (Atanas Ivanov)

2006-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

Model-based dependability analysis of programmable drug infusion pumps  

Science Conference Proceedings (OSTI)

Infusion pumps are commonly used in home/hospital care to inject drugs into a patient at programmable rates over time. However, in practice, a combination of faults including software errors, mechanical failures and human error can lead to catastrophic ...

Sriram Sankaranarayanan; Hadjar Homaei; Clayton Lewis

2011-09-01T23:59:59.000Z

262

Influence of preparative techniques on the structure, stability and dissolution of amorphous drugs.  

E-Print Network (OSTI)

??Poorly soluble drugs are becoming increasingly common in the pharmaceutical setting. Such drugs often exhibit dissolution rate-limited absorption and therefore methods to increase the dissolution… (more)

Karmwar, Pranav

2011-01-01T23:59:59.000Z

263

Design and in vitro development of resorbable urologic drug delivery device  

E-Print Network (OSTI)

Implantable, controlled release drug delivery devices offer several advantages over systemic oral administration routes and immediate drug release treatments including direct therapy to target organ, more continuous ...

Tobias, Irene S. (Irene Sophie)

2008-01-01T23:59:59.000Z

264

From the Frontlines to the Bottom Line: Medical Marijuana, the War on Drugs, and the Drug Policy Reform Movement  

E-Print Network (OSTI)

interviews that I conducted. Because I am using a nonprobability snowball sampling technique,interviews with the members of several different drug policy reform organizations. I employed a snowball sampling technique

Heddleston, Thomas Reed

2012-01-01T23:59:59.000Z

265

Kinetics of the processes, plasma parameters, and output characteristics of a UV emitter operating on XeI molecules and iodine molecules and atoms  

SciTech Connect

A kinetic model of the processes occurring in the plasma of a high-power low-pressure gas-discharge lamp is presented, and the output characteristics of the lamp are described. The lamp is excited by a longitudinal glow discharge and emits the I{sub 2}(D Prime -A Prime ) 342-nm and XeI(B-X) 253-nm bands and the 206.2-nm spectral line of atomic iodine. When the emitter operates in a sealed-off mode on the p(He): p(Xe): p(I{sub 2}) = 400: 120: (100-200) Pa mixture, the fractions of the UV radiation power of iodine atoms, exciplex molecules of xenon iodide, and iodine molecules comprise 55, 10, and 35%, respectively. At the optimal partial pressure, the maximum total radiation power of the lamp reaches 37 W, the energy efficiency being about 15%.

Shuaibov, A. K.; Grabovaya, I. A.; Minya, A. I.; Homoki, Z. T. [Uzhgorod National University (Ukraine); Kalyuzhnaya, A. G.; Shchedrin, A. I. [National Academy of Sciences of Ukraine, Institute of Physics (Ukraine)

2011-03-15T23:59:59.000Z

266

The chemistry of multiply deuterated molecules in protoplanetary disks. I. The outer disk  

E-Print Network (OSTI)

We present new models of the deuterium chemistry in protoplanetary disks, including, for the first time, multiply deuterated species. We use these models to explore whether observations in combination with models can give us clues as to which desorption processes occur in disks. We find, in common with other authors, that photodesorption can allow strongly bound molecules such as HDO to exist in the gas phase in a layer above the midplane. Models including this process give the best agreement with the observations. In the midplane, cosmic ray heating can desorb weakly bound molecules such as CO and N$_2$. We find the observations suggest that N$_2$ is gaseous in this region, but that CO must be retained on the grains to account for the observed DCO$^+$/HCO$^+$. This could be achieved by CO having a higher binding energy than N$_2$ (as may be the case when these molecules are accreted onto water ice) or by a smaller cosmic ray desorption rate for CO than assumed here, as suggested by recent theoretical work. For gaseous molecules the calculated deuteration can be greatly changed by chemical processing in the disk from the input molecular cloud values. On the grains singly deuterated species tend to retain the D/H ratio set in the molecular cloud, whereas multiply deuterated species are more affected by the disk chemistry. Consequently the D/H ratios observed in comets may be partly set in the parent cloud and partly in the disk, depending on the molecule.

K. Willacy

2007-01-16T23:59:59.000Z

267

Internal Energies of Ion-Sputtered Neutral Tryptophan and Thymine Molecules Determined by Vacuum Ultraviolet Photoionization  

SciTech Connect

Vacuum ultraviolet photoionization coupled to secondary neutral mass spectrometry (VUV-SNMS) of deposited tryptophan and thymine films are performed at the Chemical Dynamics Beamline. The resulting mass spectra show that while the intensity of the VUV-SNMS signal is lower than the corresponding secondary ion mass spectroscopy (SIMS) signal, the mass spectra are significantly simplified in VUV-SNMS. A detailed examination of tryptophan and thymine neutral molecules sputtered by 25 keV Bi3 + indicates that the ion-sputtered parent molecules have ~;;2.5 eV of internal energy. While this internal energy shifts the appearance energy of the photofragment ions for both tryptophan and thymine, it does not change the characteristic photoionizaton efficiency (PIE) curves of thymine versus photon energy. Further analysis of the mass spectral signals indicate that approximately 80 neutral thymine molecules and 400 tryptophan molecules are sputtered per incident Bi3 + ion. The simplified mass spectra and significant characteristic ion contributions to the VUV-SNMS spectra indicate the potential power of the technique for organic molecule surface analysis.

Zhou, Jia; Takahashi, Lynelle; Wilson, Kevin R.; Leone, Stephen R.; Ahmed, Musahid

2010-03-11T23:59:59.000Z

268

On charge transfer in the adsorbed molecules-graphene monolayer-SiC substrate system  

SciTech Connect

A step-by-step consideration of charge transfer in the molecule-single-layer graphene-SiC substrate system is presented. At the first step, a simple model of the density of states of a single graphene monolayer adsorbed on silicon carbide (the graphene-SiC system) is suggested, which allows the calculation of the corresponding occupation numbers of graphene atoms. It is shown that the graphene monolayer accumulates a negative charge. At the second step, the graphene-SiC system is considered as a substrate that adsorbs molecules with a high electron affinity. The charge of these molecules as a function of their surface concentration is calculated. It is shown that, in the case of a monolayer coating, the negative surface charge density of molecules in the molecule-graphene monolayer-SiC substrate system is considerably higher than the surface charge density transferring from the SiC substrate to the graphene layer. This suggests that it is possible to neutralize the excess charge in the graphene layer via adsorption of proper particles on the layer.

Davydov, S. Yu., E-mail: sergei_davydov@mail.ru [Russian Academy of Sciences, Ioffe Physical Technical Institute (Russian Federation)

2011-05-15T23:59:59.000Z

269

Lab Breakthrough: X-ray Laser Captures Atoms and Molecules in Action |  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

X-ray Laser Captures Atoms and Molecules in X-ray Laser Captures Atoms and Molecules in Action Lab Breakthrough: X-ray Laser Captures Atoms and Molecules in Action July 18, 2012 - 12:51pm Addthis The Linac Coherent Light Source at SLAC is the world's most powerful X-ray laser, which helps researchers understand the extreme conditions found in the hearts of stars and giant planets guiding research into nuclear fusion, the mechanism that powers the sun. View the entire Lab Breakthrough playlist. Michael Hess Michael Hess Former Digital Communications Specialist, Office of Public Affairs How is the LCLS different? Rather than accelerate particles to collide them, it accelerates particles in a special way to create extremely bright bunches of photons. These pulses are about 10 billion times brighter and one thousand

270

Detection of Single Molecules Illuminated by a Light-Emitting Diode  

E-Print Network (OSTI)

Optical detection and spectroscopy of single molecules has become an indispensable tool in biological imaging and sensing. Its success is based on fluorescence of organic dye molecules under carefully engineered laser illumination. In this paper we demonstrate optical detection of single molecules on a wide-field microscope with an illumination based on a commercially available, green light-emitting diode. The results are directly compared with laser illumination in the same experimental configuration. The setup and the limiting factors, such as light transfer to the sample, spectral filtering and the resulting signal-to-noise ratio are discussed. A theoretical and an experimental approach to estimate these parameters are presented. The results can be adapted to other single emitter and illumination schemes.

Ilja Gerhardt; Lijian Mai; Antia Lamas-Linares; Christian Kurtsiefer

2011-01-14T23:59:59.000Z

271

Drug-Free Workplace Program UT-B Contracts Page 1 of 1  

E-Print Network (OSTI)

Drug-Free Workplace Program UT-B Contracts Sep 2012 Page 1 of 1 drug-free-workplace-ext-sep12 DRUG-FREE, the Seller and its subcontractors working on the project site must maintain a drug-free workplace program. (B) If the Seller is an out-of-state entity, the Company may upon request allow a drug-free workplace

Pennycook, Steve

272

Flow cytometry aids basic cell biology research and drug discovery  

NLE Websites -- All DOE Office Websites (Extended Search)

Flow cytometry aids basic cell biology research and drug discovery Flow cytometry aids basic cell biology research and drug discovery Flow cytometry aids basic cell biology research and drug discovery Life Technologies Corporation and LANL have released the Attune® Acoustic Focusing Cytometer, featuring a reduced footprint, reduced consumables, and an affordable price. April 3, 2012 Attune® Acoustic Focusing Cytometer The Attune® Acoustic Focusing Cytometer achieves sample throughput at rates over 10 times faster than other cytometers-up to 1,000 μL per minute. In December 2009, Life Technologies Corporation announced the release of the Attune® Acoustic Focusing Cytometer, a first-of-its-kind cytometer system based on technology developed at Los Alamos National Laboratory (LANL). Examining cells has never been clearer with LANL's use of acoustic waves

273

X-ray Spectroscopy for Quality Control of Chemotherapy Drugs  

Science Conference Proceedings (OSTI)

We develop a method, employing Compton peak standardization and the use of matrix-matched spiked samples with Total Reflection X-ray Fluorescence (TXRF), for the determination of platinum plasma concentrations of patients undergoing chemotherapy with Pt-bearing drugs. Direct blood plasma analysis attains Pt detection limits of 70 ng/ml. Measurement results of prescribed drug doses are compared to achieved blood Pt concentrations indicating a lack of expected correlations. Direct analysis of Pt-containing infused drugs from a variety of suppliers indicates cases of abnormal concentrations which raises quality control issues. We demonstrate the potential usefulness of the method for pharmacokinetic studies or for routine optimization and quality control of Pt chemotherapy treatments.

Greaves, E. D.; Barros, H.; Bermudez, J.; Sajo-Bohus, L. [Universidad Simon Bolivar, Apartado 89000, Caracas 1080A (Venezuela); Angeli-Greaves, M. [Universidad Central de Venezuela, Apartado 90373 Caracas 1083A (Venezuela)

2007-10-26T23:59:59.000Z

274

Photoinduced nucleation: a novel tool for detecting molecules in air at ultra-low concentrations  

DOE Patents (OSTI)

A method and apparatus for determining the presence of molecules in a gas at concentrations of less than about 100 ppb. Light having wavelengths in the range from about 200 nm to about 350 nm is used to illuminate a flowing sample of the gas causing the molecules if present to form clusters. A mixture of the illuminated gas and a vapor is cooled until the vapor is supersaturated so that there is a small rate of homogeneous nucleation. The supersaturated vapor condenses on the clusters thus causing the clusters to grow to a size sufficient to be counted by light scattering and then the clusters are counted.

Katz, Joseph L. (Baltimore, MD); Lihavainen, Heikki (Masala, FI); Rudek, Markus M. (Bruchkoebel, DE); Salter, Brian C. (New Market, MD)

2002-01-01T23:59:59.000Z

275

Cold Reactive Collisions between Laser-Cooled Ions and Velocity-Selected Neutral Molecules  

Science Conference Proceedings (OSTI)

We report a new experimental method to study reactive ion-molecule collisions at very low temperatures. A source of laser-cooled ions in a linear Paul trap has been combined with a quadrupole-guide velocity selector to investigate the reaction of Ca{sup +} with CH{sub 3}F at collision energies E{sub coll}/k{sub B}{>=}1 K with single-particle sensitivity. The technique represents a general approach to study reactive collisions between ions and polar molecules over a wide temperature range down to the cold regime.

Willitsch, Stefan; Bell, Martin T.; Gingell, Alexander D.; Procter, Simon R.; Softley, Timothy P. [Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford OX1 3TA (United Kingdom)

2008-02-01T23:59:59.000Z

276

Dynamical tunneling in molecules: role of the classical resonances and chaos  

E-Print Network (OSTI)

In this letter we study dynamical tunneling in highly excited symmetric molecules. The role of classical phase space structures like resonances and chaos on the tunneling splittings are illustrated using the water molecule as an example. It is argued that the enhancements in the splittings due to resonances (near-integrable phase space) and due to chaos (mixed phase space) are best understood away from the fluctuations associated with avoided crossings. In particular we provide an essential difference between the two mechanisms in terms of high order perturbation theory. The analysis, apart from testing the validity of a perturbative approach, suggests such systems as prime candidates for studying dynamical tunneling.

Srihari Keshavamurthy

2002-10-22T23:59:59.000Z

277

Computation of rovibrational eigenvalues of van der Waals molecules on a CRAY T3D  

SciTech Connect

This report discusses two algorithms for calculating the rotational and vibrational states of Van der Waals molecules on a Cray T3D 128 multiprocessor computer. Both of these algorithms utilize a discreter variable representation (DVR) of the rovibrational Hamiltonians for the test molecule Ar-HO. Algorithm number one, applies the restarted Lanczos method (IRLM) directly to the DVR Hamiltonians to obtain the eigenpairs. Algorithm number two, uses the sequential diagonalization and trunction (SDT) approach to transforms the DVR Hamiltonian to a reduced order SDT Hamiltonian before applying IRLM.

Wu, Xudong T.; Korambath, P.P.; Hayes, E.F. [Ohio State Univ., Columbus, OH (United States); Sorensen, D.C. [Rice Univ., Houston, TX (United States)

1997-12-01T23:59:59.000Z

278

Studies of the Raman Spectra of Cyclic and Acyclic Molecules: Combination and Prediction Spectrum Methods  

SciTech Connect

A combination of Raman spectroscopy and density functional methods was employed to investigate the spectral features of selected molecules: furfural, 5-hydroxymethyl furfural (HMF), methanol, acetone, acetic acid, and levulinic acid. The computed spectra and measured spectra are in excellent agreement, consistent with previous studies. Using the combination and prediction spectrum method (CPSM), we were able to predict the important spectral features of two platform chemicals, HMF and levulinic acid.The results have shown that CPSM is a useful alternative method for predicting vibrational spectra of complex molecules in the biomass transformation process.

Kim, Taijin; Assary, Rajeev S.; Marshall, Christopher L.; Gosztola, David J.; Curtiss, Larry A.; Stair, Peter C.

2012-04-02T23:59:59.000Z

279

A maximum profit coverage algorithm with application to small molecules cluster  

E-Print Network (OSTI)

the cluster identification of molecules (CIM), which is a clustering problem in a finite metric space. CIM2 outliers are a small portion of the data set, whereas in CIM they may be the vast majority of the objects. (see Figure 1) 2. The clusters identified by CIM are compact and their diameter is bounded. 3

Hassin, Refael

280

Tetrakis(1-imidazolyl) borate (BIM4) based zwitterionic and related molecules used as electron injection layers  

DOE Patents (OSTI)

Tetrakis(1-imidazolyl)borate (BIm4) based zwitterionic and/or related molecules for the fabrication of PLEDs is provided. Device performances with these materials approaches that of devices with Ba/Al cathodes for which the cathode contact is ohmic. Methods of producing such materials, and electron injection layers and devices containing these materials are also provided.

Li, Huaping; Xu, Yunhua; Bazan, Guillermo C

2013-02-05T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

Strong-field approximation for ionization of a diatomic molecule by a strong laser field  

Science Conference Proceedings (OSTI)

We present a theory of ionization of diatomic molecules by a strong laser field. A diatomic molecule is considered as a three-particle system, which consists of two heavy atomic (ionic) centers and an electron. After the separation of the center-of-mass coordinate, the dynamics of this system is reduced to the relative electronic and nuclear coordinates. The exact S-matrix element for ionization is presented in a form in which the laser-molecule interaction is emphasized. This form is useful for application of the molecular strong-field approximation (SFA). We introduced two forms of the molecular SFA, one with the field-free and the other with the field-dressed initial molecular bound state. We relate these two forms of our modified molecular SFA to the standard molecular SFAs, introduced previously using the length gauge and the velocity gauge. Numerical examples of the ionization rates of N{sub 2} and O{sub 2} molecules are shown and compared for all four versions of the molecular SFA and we suggest that our modified molecular SFA should be used instead of the standard molecular SFA.

Milosevic, D. B. [Faculty of Science, University of Sarajevo, Zmaja od Bosne 35, 71000 Sarajevo, Bosnia and Herzegovina and Max-Born-Institut, Max-Born-Strasse 2a, 12489 Berlin (Germany)

2006-12-15T23:59:59.000Z

282

Directed Evolution of Soluble Single-chain Human Class II MHC Molecules  

E-Print Network (OSTI)

Directed Evolution of Soluble Single-chain Human Class II MHC Molecules Olga Esteban1 and Huimin directed evolu- tion and yeast surface display to engineer soluble single-chain human lymphocyte antigen variants and a few site-directed mutants gener- ated de novo indicated three amino acid residues in the b1

Zhao, Huimin

283

ORIGINAL PAPER Two methods of temperature control for single-molecule  

E-Print Network (OSTI)

Abstract Modern single-molecule biophysical experi- ments require high numerical aperture oil heat pump mounted on an objective collar with a proportional­integral­differential (PID) feedback by the power of the heat- pump and the ability of the objective to withstand large and sudden temperature

Berry, Richard

284

Electron correlation in a hard spherical external potential: Wigner molecule formation and hybridization  

E-Print Network (OSTI)

Electron correlation in a hard spherical external potential: Wigner molecule formation; published 12 May 2004 We study a model of N electrons confined to a hard spherical box of radius R, for N 3, and is a generalization of recent work on the corresponding two-electron system.1­3 The box acts as a hard wall to confine

Alavi, Ali

285

Oxygen K-edge absorption spectra of small molecules in the gas phase  

SciTech Connect

The absorption spectra of O/sub 2/, CO, CO/sub 2/ and OCS have been recorded in a transmission mode in the energy region from 500 to 950 eV. Recent observation of EXAFS in these molecules is confirmed in this study. 7 refs., 3 figs.

Yang, B.X.; Kirz, J.; Sham, T.K.

1986-01-01T23:59:59.000Z

286

Atomic Force Microscopy Studies of Lipophosphoglycan (LPG) Molecules in Lipid Bilayers  

SciTech Connect

Lipophosphoglycan (LPG) is a lypopolysaccharide found on the surface of the parasite Leishmania donovani that is thought to play an essential role in the infection of humans with leishamniasis. LPG acts as an adhesion point for the parasite to the gut of the sand fly, whose bite is responsible for transmitting the disease. In addition, LPG acts to inhibit protein kinase C (PKC) in the human macrophage, possibly by structural changes in the membrane. The Ca{sup 2+} ion is believed to play a role in the infection cycle, acting both as a crosslinker between LPG molecules and by playing a part in modulating PKC activity. To gain insight into the structure of LPG within a supported lipid membrane and into the structural changes that occur due to Ca{sup 2+} ions, we have employed the atomic force microscope (AFM). We have observed that the LPG molecules inhibit bilayer fusion, resulting in bilayer islands on the mica surface. One experiment suggests that the LPG molecules are parallel to the mica surface and that the structure of the LPG changes upon addition of Ca{sup 2+}, with an increase in the height of the LPG molecules from the bilayer surface and an almost complete coverage of LPG on the bilayer island.

LAST, JULIE A.; HUBER, TINA; SASAKI, DARRYL Y.; SALVATORE, BRIAN; TURCO, SALVATORE J.

2003-03-01T23:59:59.000Z

287

High resolution laser spectroscopy of cesium and rubidium molecules with optically induced coherence  

E-Print Network (OSTI)

This work is devoted to the study of the quantum coherent effects in diatomic molecular systems by using high resolution laser spectroscopy. In particular, we have studied the rubidium diatomic molecular gaseous medium's absorption spectrum with high resolution single mode laser spectroscopy. The derived electronic and rotational vibrational constants were used in the backward Raman amplification experiment of Rb diatomic molecule. Both experimental results and theoretical calculation confirms that there is strong backward directionally dependent radiation. This effect can further be utilized in remote detection of chemical material. In the saturated spectroscopy experiment of the cesium diatomic molecule, long-lived ground state coherence was observed. The coherence would decay at a rate less than the natural life time of the excited states, which indicates great possibility for performing the quantum optics experiments previously performed in atomic systems only. Electromagnetically induced transparency has been observed in many atomic systems for many years, while it has been seldom realized in molecular systems. In our experiment of electromagnetically induced transparency in cesium diatomic molecules, we utilized Ã?Â? energy levels, and observed subnatural linewidth. This is the first time to realize a Ã?Â? type EIT in a molecular ensemble. This experiment will lead to many other experiments of quantum effects in a molecular system, such like magnetic optical rotation, light storage in ensemble of molecules. Magnetically induced chirality in an atomic ensemble is also investigated in my research.

Chen, Hui

2006-08-01T23:59:59.000Z

288

Calculating the hydrogen molecule ion using the two particle Schr"odinger equation  

E-Print Network (OSTI)

We calculate the hydrogen molecule ion from the two particle Schr"odinger equation. Therefore a very simple two particle basis set is chosen. We suggest this ansatz to be used to solve the "two electron one phonon" three particle wave-function of a BCS superconductor. Possibly it can give hints for high temperature superconductors.

D. Schmicker

2005-03-29T23:59:59.000Z

289

Tests of time independence of the electron and nuclear masses with ultracold molecules S. Schiller  

E-Print Network (OSTI)

Tests of time independence of the electron and nuclear masses with ultracold molecules S. Schiller. Korobov Joint Institute for Nuclear Research, 141980, Dubna, Russia Received 18 June 2004; published 17 on the time independence of electron-to-nuclear and nuclear-nuclear mass ratios by comparing, via an optical

Schiller, Stephan

290

Emission quenching of photoactive molecules embedded in supramolecular solids: Synthesis, structure and photoluminescence  

E-Print Network (OSTI)

molecule{ Shao-Liang Zheng* and Philip Coppens* Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, 14260-3000, USA. E-mail: coppens@buffalo.edu Received 21st February 2005 saturated linker, DPP [DPP ~ 1,3-di-(4-piperidyl)propane], a new CMCR-based (CMCR ~ C-methylcalix[4

Coppens, Philip

291

Control of structure and reactivity by ligand design : applications to small molecule activation by low-valent uranium complexes  

E-Print Network (OSTI)

of a Charge- Separated Uranium Benzophenone Ketyl Radical3. Charge-Separation in Uranium Diazomethane ComplexesRelated Small Molecules by Uranium Coordination Complexes”,

Lam, Oanh Phi

2010-01-01T23:59:59.000Z

292

Fact Sheet on the Consequences of a Positive Drug Test  

Energy.gov (U.S. Department of Energy (DOE))

The Secretary has determined that applicants for, and holders of, a DOE “Q” or “L” access authorization (security clearance) will be in Testing Designated Positions (TDP) as specified in DOE Order 3792.3, Drug-Free Federal Workplace Testing Implementation Program, for federal employees, and Title 10 Code of Federal Regulations, Part 707, Workplace Substance Abuse Programs at DOE Sites, for contractor employees.

293

HIV-1 entry inhibition by small-molecule CCR5 antagonists: A combined molecular modeling and mutant study using a high-throughput assay  

Science Conference Proceedings (OSTI)

Based on the attrition rate of CCR5 small molecule antagonists in the clinic the discovery and development of next generation antagonists with an improved pharmacology and safety profile is necessary. Herein, we describe a combined molecular modeling, CCR5-mediated cell fusion, and receptor site-directed mutagenesis approach to study the molecular interactions of six structurally diverse compounds (aplaviroc, maraviroc, vicriviroc, TAK-779, SCH-C and a benzyloxycarbonyl-aminopiperidin-1-yl-butane derivative) with CCR5, a coreceptor for CCR5-tropic HIV-1 strains. This is the first study using an antifusogenic assay, a model of the interaction of the gp120 envelope protein with CCR5. This assay avoids the use of radioactivity and HIV infection assays, and can be used in a high throughput mode. The assay was validated by comparison with other established CCR5 assays. Given the hydrophobic nature of the binding pocket several binding models are suggested which could prove useful in the rational drug design of new lead compounds.

Labrecque, Jean [Department of Biology, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Metz, Markus [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Lau, Gloria; Darkes, Marilyn C.; Wong, Rebecca S.Y. [Department of Biology, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Bogucki, David; Carpenter, Bryon; Chen Gang; Li Tongshuang; Nan, Susan [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Schols, Dominique [Rega Institute for Medical Research, Katholieke Universiteit Leuven, Minderbroedersstraat 10, B-3000, Leuven (Belgium); Bridger, Gary J. [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Fricker, Simon P. [Department of Biology, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States); Skerlj, Renato T., E-mail: renato.skerlj@genzyme.co [Department of Chemistry, AnorMED Inc. now Genzyme Corporation, 500 Kendall Street, Cambridge, MA 02142 (United States)

2011-05-10T23:59:59.000Z

294

Public Health ServiceINJECTION DRUG USE AND THE TRANSMISSION OF HIV  

E-Print Network (OSTI)

Preventing drug use and providing substance abuse treatment for persons who inject illicit drugs are crucial to preventing many blood-borne infections, including human immunodeficiency virus (HIV). However, many drug users are not currently in substance abuse treatment programs because of multiple factors including the limited availability of these programs and the lack of readiness or willingness of some drug users to enter substance abuse treatment. Consequently, substantial numbers of drug users continue to inject drugs. This bulletin summarizes new information on preventing transmission of HIV and other blood-borne infections among persons who inject drugs and updates prevention recommendations published in April 1993. *1 The findings of a 1995 workshop on the use of sterile syringes by persons who inject drugs and several recent publications 2,3,4,5,6 indicate that persons who inject drugs should use sterile syringes * * to prevent the transmission of HIV and other blood-borne infectious diseases. These conclusions should be considered by clinicians providing health care to persons who use or inject drugs and by public health professionals planning and carrying out HIV prevention programs for injection drug users (IDUs). Health professionals should inform IDUs that using sterile syringes is safer than reusing syringes, including syringes that have been disinfected with bleach. The information in this bulletin has been prepared for health professionals involved in programs serving persons who inject drugs. Separate educational materials will be prepared to inform drug injectors of these findings.

unknown authors

1997-01-01T23:59:59.000Z

295

The Cytokine Release Inhibitory Drug CRID3 Targets ASC Oligomerisation in the NLRP3 and  

E-Print Network (OSTI)

Background: The Inflammasomes are multi-protein complexes that regulate caspase-1 activation and the production of the pro-inflammatory cytokine IL-1b. Previous studies identified a class of diarylsulfonylurea containing compounds called Cytokine Release Inhibitory Drugs (CRIDs) that inhibited the post-translational processing of IL-1b. Further work identified Glutathione S-Transferase Omega 1 (GSTO1) as a possible target of these CRIDs. This study aimed to investigate the mechanism of the inhibitory activity of the CRID CP-456,773 (termed CRID3) in light of recent advances in the area of inflammasome activation, and to clarify the potential role of GSTO1 in the regulation of IL-1b production. Methodology and Results: In murine bone marrow derived macrophages, CRID3 inhibited IL-1b secretion and caspase 1 processing in response to stimulation of NLRP3 and AIM2 but not NLRC4. CRID3 also prevented AIM2 dependent pyroptosis in contrast to the NLRP3 inhibitors glyburide and parthenolide, which do not inhibit AIM2 activation. Confocal microscopy and Western blotting assays indicated that CRID3 inhibited the formation of ASC complexes or ‘specks ’ in response to NLRP3 and AIM2 stimulation. Co-immunoprecipitation assays show that GSTO1 interacted with ASC. Significance: These results identify CRID3 as a novel inhibitor of the NLRP3 and AIM2 inflammasomes and provide an insight into the mechanism of action of this small molecule. In addition GSTO1 may be a component of the inflammasome

Aim Inflammasomes; Rebecca C. Coll; Luke A. J. O’neill

2011-01-01T23:59:59.000Z

296

The fabrication of small molecule organic light-emitting diode pixels by laser-induced forward transfer  

E-Print Network (OSTI)

The fabrication of small molecule organic light-emitting diode pixels by laser-induced forward online 23 January 2013) Laser-induced forward transfer (LIFT) is a versatile organic light-emitting diode, a modified LIFT process has been used to fabricate small molecule Alq3 organic light-emitting diodes (SMOLEDs

297

Magnetically-triggered Nanocomposite Membranes: a Versatile Platform for Triggered Drug Release  

E-Print Network (OSTI)

Drug delivery devices based on nanocomposite membranes containing thermoresponsive nanogels and superparamagnetic nanoparticles have been demonstrated to provide reversible, on-off drug release upon application (and removal) of an oscillating magnetic field. The dose of drug delivered can be tuned by engineering the phase transition temperature of the nanogel, the loading of nanogels in the membrane, and the membrane thickness, allowing for the delivery of drugs over several orders of magnitude of release rates. The zero-order kinetics of drug release through the membranes permit drug doses from a specific device to be tuned according to the duration of the magnetic field. Drugs over a broad range of molecular weights (500-40,000 Da) can be delivered by the same membrane device. Membrane-to-membrane and cycle-to-cycle reproducibility is demonstrated, suggesting the general utility of these membranes for drug delivery.

Todd Hoare; Brian P. Timko; Jesus Santamaria; Gerardo F. Goya; Silvia Irusta; Debora Lin; Samantha Lau; Robert Langer; Daniel S. Kohane

2011-06-27T23:59:59.000Z

298

Analysis: Why Drug Porn Isn't Exciting Anymore By TED HESSON  

E-Print Network (OSTI)

Analysis: Why Drug Porn Isn't Exciting Anymore By TED HESSON Dec. 20, 2012-- The Imagery of pornography: like war porn, torture porn or the standard naked-people porn, drug porn offers up a taste

Fernandez, Eduardo

299

FDA Approves Drug for Type 2 Diabetes Invented with Aid of Protein...  

NLE Websites -- All DOE Office Websites (Extended Search)

FDA Approves Drug for Type 2 Diabetes Invented with Aid of Protein Structure Data Taken at ALS FDA Approves Drug for Type 2 Diabetes Invented with Aid of Protein Structure Data...

300

Constructing optimal drug-testing plans using a Bayesian acceptance sampling model  

Science Conference Proceedings (OSTI)

Drug testing has become an accepted strategy for controlling drug use, particularly among individuals in the custody of the criminal justice system. Emphasis has been placed on testing those free in the community, either on pretrial release, probation, ...

Joanna R Baker; Pamela K Lattimore; Lance A Matheson

1993-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

Experimental and theoretical investigation of the effects of low-frequency sonophoresis on transdermal drug transport  

E-Print Network (OSTI)

Transdermal drug delivery offers many advantages over traditional drug administration methods such as injections and oral delivery, including increased patient compliance, and avoiding first-pass effects. However, due to ...

Tang, Hua, 1972-

2002-01-01T23:59:59.000Z

302

Development of chiral LC-MS methods for small molecules and their applications i  

Office of Scientific and Technical Information (OSTI)

chiral LC-MS methods for small molecules and their applications i chiral LC-MS methods for small molecules and their applications i n the analysis of enantiomeric composition and pharmacokinetic studies Meera Jay Desai A dissertation submitted to the graduate faculty in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Major: Analytical Chemistry Program of Study Committee: Daniel W. Armstrong, Major Professor Edward S. Yeung Robsrt S. Houk Victor S.-Y. Lin Gregory Phillips Iowa State University Ames, Iowa 2004 .. 11 Graduate College Iowa State University This is to certify that the doctoral dissertation of Meera Jay Desai has met the dissertation requirement of Iowa State University Major Professor ,&I w4/< For e Major Program ... 1 1 1 This dissertation i s Adicated tu Mypurt?ntsl for taking a chance on a better lge for themselves and their chilhen

303

A new DFT method for atoms and molecules in Cartesian grid  

E-Print Network (OSTI)

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a rigorous, tractable manner keeping the computational cost at a manageable level. With recent advances in methodological development, algorithmic progress as well as computer technology, larger physical, chemical and biological systems are amenable to quantum mechanical calculations than ever before. Here we report the development of a new method for accurate reliable description of atoms, molecules within the Hohenberg-Kohn-Sham density functional theory (DFT). In a Cartesian grid, atom-centered localized basis set, electron density, molecular orbitals, two-body potentials are directly built on the grid. We employ a Fourier convolution method for classical Coulomb potentials by making an Ewald-type decomposition technique in terms of short- and long-range interactions. One-body ma...

Roy, Amlan K

2013-01-01T23:59:59.000Z

304

Above-threshold ionization of diatomic molecules by few-cycle laser pulses  

Science Conference Proceedings (OSTI)

Above-threshold ionization of diatomic molecules by infrared carrier-envelope phase (CEP) stable few-cycle laser pulses is analyzed both experimentally and theoretically. The theoretical approach is based on the recently developed molecular improved strong-field approximation (ISFA), generalized to few-cycle pulses. Instead of using the first Born approximation, the rescattering matrix element in the ISFA is now calculated exactly. This modification leads to the appearance of characteristic minima in the differential cross section as a function of the scattering angle. Experimental angle-resolved photoelectron spectra of N{sub 2} and O{sub 2} molecules are obtained using the velocity map imaging technique. A relatively good agreement of experimental and simulated angle-resolved spectra, CEP-dependent asymmetry maps, and extracted electron-molecular ion elastic scattering differential cross sections is obtained.

Gazibegovic-Busuladzic, A. [Faculty of Science, University of Sarajevo, Zmaja od Bosne 35, 71000 Sarajevo (Bosnia and Herzegowina); Hasovic, E. [Faculty of Science, University of Sarajevo, Zmaja od Bosne 35, 71000 Sarajevo (Bosnia and Herzegowina); Max-Born-Institut, Max-Born-Str. 2a, D-12489 Berlin (Germany); Busuladzic, M. [Medical Faculty, University of Sarajevo, Cekalusa 90, 71000 Sarajevo (Bosnia and Herzegowina); Milosevic, D. B. [Faculty of Science, University of Sarajevo, Zmaja od Bosne 35, 71000 Sarajevo (Bosnia and Herzegowina); Max-Born-Institut, Max-Born-Str. 2a, D-12489 Berlin (Germany); Academy of Sciences and Arts of Bosnia and Herzegovina Bistrik 7, 71000 Sarajevo (Bosnia and Herzegowina); Kelkensberg, F.; Siu, W. K. [FOM-Institute AMOLF, Science park 104, NL-1098 XG Amsterdam (Netherlands); Vrakking, M. J. J. [Max-Born-Institut, Max-Born-Str. 2a, D-12489 Berlin (Germany); FOM-Institute AMOLF, Science park 104, NL-1098 XG Amsterdam (Netherlands); Lepine, F. [Universite Lyon 1 (France); CNRS (France); LASIM, UMR 5579, 43 bvd. du 11 novembre 1918, F-69622 Villeurbanne (France); Sansone, G.; Nisoli, M. [Politecnico di Milano, Department of Physics, National Research Council of Italy, Institute of Photonics and Nanotechnologies (CNR-IFN), Piazza L. da Vinci 32, I-20133, Milano (Italy); Znakovskaya, I. [Max-Planck-Institut fuer Quantenoptik, Hans-Kopfermann-Str. 1, D-85748 Garching (Germany); Kling, M. F. [Max-Planck-Institut fuer Quantenoptik, Hans-Kopfermann-Str. 1, D-85748 Garching (Germany); J.R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas 66506 (United States)

2011-10-15T23:59:59.000Z

305

FORMATION OF C{sub n} MOLECULES IN OXYGEN-RICH INTERIORS OF TYPE II SUPERNOVAE  

SciTech Connect

Two reaction-rate-based kinetic models for condensation of carbon dust via the growth of precursor linear carbon chains are currently under debate: the first involves the formation of C{sub 2} molecules via radiative association of free C atoms, and the second forms C{sub 2} molecules by the endoergic reaction CO + C {yields} C{sub 2} + O. Both are followed by C captures until the linear chain eventually makes an isomeric transition to ringed carbon on which rapid growth of graphite may occur. These two approaches give vastly different results. Because of the high importance of condensable carbon for current problems in astronomy, we study these competing claims with an intentionally limited reaction rate network which clearly shows that initiation by C + C {yields} C{sub 2} + {gamma} is the dominant pathway to carbon rings. We propose an explanation for why the second pathway is not nearly as effective as its proponents calculated it to be.

Yu Tianhong; Meyer, Bradley S.; Clayton, Donald D. [Department of Physics and Astronomy, Clemson University, Clemson, SC 29634-0978 (United States)

2013-05-20T23:59:59.000Z

306

Probing the nonlocal approximation to resonant collisions ofelectrons with diatomic molecules  

SciTech Connect

A numerically solvable two-dimensional model introduced bythe authors [Phys. Rev. A 73, 032721 (2006)]is used to investigate thevalidity of the nonlocal approximation to the dynamics of resonantcollisions of electrons with diatomic molecules. The nonlocalapproximation to this model is derived in detail, all underlyingassumptions are specified and explicit expressions for the resonant andnon-resonant (background) T matrix for the studied processes are given.Different choices of the so-called discrete state, which fully determinesthe nonlocal approximation, are discussedand it is shown that a physicalchoice of this state can in general give poorer results than otherchoices that minimize the non-adiabatic effects and/or the backgroundterms of the T matrix. The background contributions to the crosssections, which are usually not considered in the resonant theory ofelectron-molecule collisions, can be significant not only for elasticscattering but also for the inelastic process of vibrationalexcitation.

Houfek, Karel; Rescigno, Thomas N.; McCurdy, C. William

2007-09-07T23:59:59.000Z

307

Field-free orientation of CO molecules by femtosecond two-color laser fields  

E-Print Network (OSTI)

We report the first experimental observation of non-adiabatic field-free orientation of a heteronuclear diatomic molecule (CO) induced by an intense two-color (800 and 400 nm) femtosecond laser field. We monitor orientation by measuring fragment ion angular distributions after Coulomb explosion with an 800 nm pulse. The orientation of the molecules is controlled by the relative phase of the two-color field. The results are compared to quantum mechanical rigid rotor calculations. The demonstrated method can be applied to study molecular frame dynamics under field-free conditions in conjunction with a variety of spectroscopy methods, such as high-harmonic generation, electron diffraction and molecular frame photoemission.

De, S; Ray, D; Anis, F; Johnson, Nora G; Bocharova, I A; Magrakvelidze, M; Esry, B D; Cocke, C L; Litvinyuk, I V; Kling, M F

2009-01-01T23:59:59.000Z

308

The dispersion interaction between quantum mechanics and effective fragment potential molecules  

SciTech Connect

A method for calculating the dispersion energy between molecules modeled with the general effective fragment potential (EFP2) method and those modeled using a full quantum mechanics (QM) method, e.g., Hartree-Fock (HF) or second-order perturbation theory, is presented. C6 dispersion coefficients are calculated for pairs of orbitals using dynamic polarizabilities from the EFP2 portion, and dipole integrals and orbital energies from the QM portion of the system. Dividing by the sixth power of the distance between localized molecular orbital centroids yields the first term in the commonly employed London series expansion. A C8 term is estimated from the C6 term to achieve closer agreement with symmetry adapted perturbation theory values. Two damping functions for the dispersion energy are evaluated. By using terms that are already computed during an ordinary HF or EFP2 calculation, the new method enables accurate and extremely rapid evaluation of the dispersion interaction between EFP2 and QM molecules.

Smith, Quentin A.; Ruedenberg, Klaus; Gordon, Mark S.; Slipchenko, Lyudmila

2012-06-26T23:59:59.000Z

309

Program on Technology Innovation: Development of the EPRI Magnetic Molecules Technology  

Science Conference Proceedings (OSTI)

This report describes work to date on development of EPRI Magnetic Molecules, a new technology for the selective removal of radioactive and other contaminants from liquid wastes and process solutions at nuclear power plants. EPRI received a patent following an initial proof of principle test demonstrating the viability of the concept. This report describes the first phase of the EPRI program to establish this technology.

2007-11-26T23:59:59.000Z

310

Mathematical treatment of the homogeneous Boltzmann equation for Maxwellian molecules in the presence of singular kernels  

E-Print Network (OSTI)

This paper proves the existence of weak solutions to the spatially homogeneous Boltzmann equation for Maxwellian molecules, when the initial data are chosen from the space of all Borel probability measures on R^3 with finite second moments and the (angular) collision kernel satisfies a very weak cutoff condition. Conservation of momentum and energy is also proved for these weak solutions, without resorting to any boundedness of the entropy.

Emanuele Dolera

2013-06-21T23:59:59.000Z

311

Mathematical Modeling to Study the Dynamics of A Diatomic Molecule N2 in Water  

E-Print Network (OSTI)

In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed work has been concluded by studying the behavior of statistical parameters like variance in position, variance in velocity and covariance between position and velocity. This model incorporates the important parameters like acceleration, intermolecular force, frictional force and random force.

Sharma, Nitin

2010-01-01T23:59:59.000Z

312

Rotational Cooling of Polar Molecules by Stark-tuned Cavity Resonance  

E-Print Network (OSTI)

A general scheme for rotational cooling of diatomic heteronuclear molecules is proposed. It uses a superconducting microwave cavity to enhance the spontaneous decay via Purcell effect. Rotational cooling can be induced by sequentially tuning each rotational transition to cavity resonance, starting from the highest transition level to the lowest using an electric field. Electrostatic multipoles can be used to provide large confinement volume with essentially homogeneous background electric field.

C. H. Raymond Ooi

2003-06-04T23:59:59.000Z

313

Optical bistability in artificial composite nanoscale molecules: Towards all optical processing at the nanoscale  

E-Print Network (OSTI)

Optical response of artificial composite nanoscale molecules comprising a closely spaced noble metal nanoparticle and a semiconductor quantum dot have been studied theoretically. We consider a system composed of an Au particle and CdSe or CdSe/ZnSe quantum dot and predict optical bistability and hysteresis in its response, which suggests various applications, in particular, all-optical processing and optical memory.

A. V. Malyshev; V. A. Malyshev

2010-12-28T23:59:59.000Z

314

Comparison of sugar molecule decomposition through glucose and fructose: a high-level quantum chemical study.  

Science Conference Proceedings (OSTI)

Efficient chemical conversion of biomass is essential to produce sustainable energy and industrial chemicals. Industrial level conversion of glucose to useful chemicals, such as furfural, hydroxymethylfurfural, and levulinic acid, is a major step in the biomass conversion but is difficult because of the formation of undesired products and side reactions. To understand the molecular level reaction mechanisms involved in the decomposition of glucose and fructose, we have carried out high-level quantum chemical calculations [Gaussian-4 (G4) theory]. Selective 1,2-dehydration, keto-enol tautomerization, isomerization, retro-aldol condensation, and hydride shifts of glucose and fructose molecules were investigated. Detailed kinetic and thermodynamic analyses indicate that, for acyclic glucose and fructose molecules, the dehydration and isomerization require larger activation barriers compared to the retro-aldol reaction at 298 K in neutral medium. The retro-aldol reaction results in the formation of C2 and C4 species from glucose and C3 species from fructose. The formation of the most stable C3 species, dihydroxyacetone from fructose, is thermodynamically downhill. The 1,3-hydride shift leads to the cleavage of the C-C bond in the acyclic species; however, the enthalpy of activation is significantly higher (50-55 kcal/mol) than that of the retro-aldol reaction (38 kcal/mol) mainly because of the sterically hindered distorted four-membered transition state compared to the hexa-membered transition state in the retro-aldol reaction. Both tautomerization and dehydration are catalyzed by a water molecule in aqueous medium; however, water has little effect on the retro-aldol reaction. Isomerization of glucose to fructose and glyceraldehyde to dihydroxyacetone proceeds through hydride shifts that require an activation enthalpy of about 40 kcal/mol at 298 K in water medium. This investigation maps out accurate energetics of the decomposition of glucose and fructose molecules that is needed to help find more efficient catalysts for the conversion of hexose to useful chemicals.

Assary, R. S.; Curtiss, L. A. (Center for Nanoscale Materials); ( MSD); (Northwestern Univ.)

2012-02-01T23:59:59.000Z

315

Programmable Immobilized PCR in Nanoscale: Bridging Nanoelectrodes with Single dsDNA Molecules  

E-Print Network (OSTI)

We present a method for controlled connection of gold electrodes with single dsDNA molecules (locally on a chip) by utilizing PCR. Single-stranded thiol-modified oligonucleotides are directed and immobilized to nanoscale electrodes by means of dielectrophoretic trapping, and extended in a PCR procedure finally forming a complete dsDNA bridging the gap between the electrodes. The technique opens up opportunities for detection and sensing applications, and for molecular electronics.

Linko, Veikko; Shen, Boxuan; Niskanen, Einari; Hytönen, Vesa P; Toppari, J Jussi

2011-01-01T23:59:59.000Z

316

A polyoxommetalate-based single-molecule magnet with an S = 21/2 ground state  

SciTech Connect

Ligand modification transforms a polyoxometalate-anchored cubane-type [Mn{sup III}{sub 3}Mn{sup IV}O{sub 4}] core into a centrosymmetric [Mn{sup III}{sub 6}Mn{sup IV}O{sub 8}] di-cubane cluster, and restores the slow magnetization relaxation characteristics typical for [Mn{sub 4}O{sub 4}] cubane-based single-molecule magnets.

Fang, Xikui; Koegerler, Paul; Luban, Marshal; Speldrich, Manfred; Schilder, Helmut

2012-01-30T23:59:59.000Z

317

A Key Target for Diabetes Drugs | Advanced Photon Source  

NLE Websites -- All DOE Office Websites (Extended Search)

Molten Metal Solidifies into a New Kind of Glass Molten Metal Solidifies into a New Kind of Glass Organic Polymers Show Sunny Potential A New Family of Quasicrystals Cool Muscles: Storing Elastic Energy for Flight A Further Understanding of Superconductivity Science Highlights Archives: 2013 | 2012 | 2011 | 2010 2009 | 2008 | 2007 | 2006 2005 | 2004 | 2003 | 2002 2001 | 2000 | 1998 | Subscribe to APS Science Highlights rss feed A Key Target for Diabetes Drugs JULY 26, 2013 Bookmark and Share The structure of the human glucagon receptor, which could help scientists design new drugs for type 2 diabetes. (Image courtesy of Katya Kadyshevskaya, The Scripps Research Institute) The three-dimensional (3-D) atomic structure of the human glucagon receptor has been identified by an international team of researchers carrying out

318

Computer modeling reveals how surprisingly potent hepatitis C drug works  

NLE Websites -- All DOE Office Websites (Extended Search)

Hepatitis C computer modeling Hepatitis C computer modeling Computer modeling reveals how surprisingly potent hepatitis C drug works A study reveals how daclatasvir targets one of its proteins and causes the fastest viral decline ever seen with anti-HCV drugs - within 12 hours of treatment. February 19, 2013 Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma physics and new materials. Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma physics and new materials.

319

Prospects for ultracold polar and magnetic chromium-closed-shell-atom molecules  

E-Print Network (OSTI)

The properties of the electronic ground state of the polar and paramagnetic chromium--closed-shell-atom molecules have been investigated. State-of-the-art \\textit{ab initio} techniques have been applied to compute the potential energy curves for the chromium--alkaline-earth-metal-atom, CrX (X = Be, Mg, Ca, Sr, Ba), and chromium--ytterbium, CrYb, molecules in the Born-Oppenheimer approximation for the $X^7\\Sigma^+$ high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within Douglas-Kroll-Hess Hamiltonian or energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large interatomic distances, $C_6$, are also reported. Molecules under investigation are an example of species p...

Tomza, Micha?

2013-01-01T23:59:59.000Z

320

Experimental setup for laser spectroscopy of molecules in a high magnetic field  

Science Conference Proceedings (OSTI)

An experimental setup to measure the effects of a high magnetic field on the structure and decay dynamics of molecules is designed and constructed. A vacuum chamber is mounted in the bore of a superconducting magnet. A molecular beam passes in the chamber. Pulsed laser light excites the molecules in the field. The parent or fragment ions are extracted by an electric field parallel to the magnetic field. They are detected by a microchannel plate. Their mass and charge are determined by the time-of-flight method. The performance of the setup was examined using resonance-enhanced two-photon ionization through the X 2 ? – A 2 ? + transition of nitric oxide (NO) molecules. The ions were detected with sufficient mass resolution to discriminate the species in a field of up to 10 T. This is the first experiment to succeed in the mass-selective detection of ions by the time-of-flight method in a high magnetic field. By measuring NO + ion current as a function of the laser frequency

Yasuyuki Kimura and Ken Takazawa

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Small hydrocarbon molecules in cloud-forming Brown Dwarf and giant gas planet atmospheres  

E-Print Network (OSTI)

We study the abundances of complex carbon-bearing molecules in the oxygen-rich dust- forming atmospheres of Brown Dwarfs and giant gas planets. The inner atmospheric re- gions that form the inner boundary for thermochemical gas-phase models are investigated. Results from Drift-phoenix atmosphere simulations, which include the feedback of phase- non-equilibrium dust cloud formation on the atmospheric structure and the gas-phase abun- dances, are utilised. The resulting element depletion leads to a shift in the carbon-to-oxygen ratio such that several hydrocarbon molecules and cyanopolycyanopolyynene molecules can be present. An increase in surface gravity and/or a decrease in metallicity support the increase in the partial pressures of these species. CO, CO2, CH4, and HCN contain the largest fraction of carbon. In the upper atmosphere of low-metallicity objects, more carbon is contained in C4H than in CO, and also CH3 and C2H2 play an increasingly important role as carbon-sink. We determine chemical relaxation...

Bilger, Camille; Helling, Christiane

2013-01-01T23:59:59.000Z

322

Modeling intermolecular interactions of physisorbed organic molecules using pair potential calculations  

Science Conference Proceedings (OSTI)

The understanding and control of epitaxial growth of organic thin films is of crucial importance in order to optimize the performance of future electronic devices. In particular, the start of the submonolayer growth plays an important role since it often determines the structure of the first layer and subsequently of the entire molecular film. We have investigated the structure formation of 3,4,9,10-perylene-tetracarboxylic dianhydride and copper-phthalocyanine molecules on Au(111) using pair-potential calculations based on van der Waals and electrostatic intermolecular interactions. The results are compared with the fundamental lateral structures known from experiment and an excellent agreement was found for these weakly interacting systems. Furthermore, the calculations are even suitable for chemisorptive adsorption as demonstrated for copper-phthalocyanine/Cu(111), if the influence of charge transfer between substrate and molecules is known and the corresponding charge redistribution in the molecules can be estimated. The calculations are of general applicability for molecular adsorbate systems which are dominated by electrostatic and van der Waals interaction.

Kroeger, Ingo; Stadtmueller, Benjamin; Wagner, Christian; Weiss, Christian; Temirov, Ruslan; Tautz, F. Stefan; Kumpf, Christian [Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich (Germany); Juelich-Aachen Research Alliance (JARA) - Fundamentals of Future Information Technology, 52425 Juelich (Germany)

2011-12-21T23:59:59.000Z

323

Application of B-splines to determining eigen-spectrum of Feshbach molecules  

E-Print Network (OSTI)

The B-spline basis set method is applied to determining the rovibrational eigen-spectrum of diatomic molecules. A particular attention is paid to a challenging numerical task of an accurate and efficient description of the vibrational levels near the dissociation limit (halo-state and Feshbach molecules). Advantages of using B-splines are highlighted by comparing the performance of the method with that of the commonly-used discrete variable representation (DVR) approach. Several model cases, including the Morse potential and realistic potentials with 1/R^3 and 1/R^6 long-range dependence of the internuclear separation are studied. We find that the B-spline method is superior to the DVR approach and it is robust enough to properly describe the Feshbach molecules. The developed numerical method is applied to studying the universal relation of the energy of the last bound state to the scattering length. We numerically illustrate the validity of the quantum-defect-theoretic formulation of such a relation for a 1/...

Derevianko, A; Masnou-Seeuws, F

2008-01-01T23:59:59.000Z

324

Isotope separation by photodissociation of Van der Waal's molecules  

DOE Patents (OSTI)

A method of separating isotopes based on the dissociation of a Van der Waal's complex. A beam of molecules of a Van der Waal's complex containing, as one partner of the complex, a molecular species in which an element is present in a plurality of isotopes is subjected to radiation from a source tuned to a frequency which will selectively excite vibrational motion by a vibrational transition or through electronic transition of those complexed molecules of the molecular species which contain a desired isotope. Since the Van der Waal's binding energy is much smaller than the excitational energy of vibrational motion, the thus excited Van der Waal's complex dissociate into molecular components enriched in the desired isotope. The recoil velocity associated with vibrational to translational and rotational relaxation will send the separated molecules away from the beam whereupon the product enriched in the desired isotope can be separated from the constituents of the beam.

Lee, Yuan T. (Berkeley, CA)

1977-01-01T23:59:59.000Z

325

Polarization induced water molecule dissociation below the first-order electronic-phase transition temperature  

E-Print Network (OSTI)

Hydrogen produced from the photocatalytic splitting of water is one of the reliable alternatives to replace the polluting fossil and the radioactive nuclear fuels. Here, we provide unequivocal evidence for the existence of blue- and red-shifting O$-$H covalent bonds within a single water molecule adsorbed on MgO surface as a result of asymmetric displacement polarizabilities. The adsorbed H-O-H on MgO gives rise to one weaker H-O bond, while the other O-H covalent bond from the same adsorbed water molecule compensates this effect with a stronger bond. The weaker bond (nearest to the surface), the interlayer tunneling electrons and the silver substrate are shown to be the causes for the smallest dissociative activation energy on MgO monolayer. The origin that is responsible to initiate the splitting mechanism is proven to be due to the changes in the polarizability of an adsorbed water molecule, which are further supported by the temperature-dependent static dielectric constant measurements for water below the...

Arulsamy, Andrew Das; Elersic, Kristina; Modic, Martina; Subramani, Uma Shankar

2011-01-01T23:59:59.000Z

326

In silico identification of putative drug targets in pseudomonas aeruginosa through metabolic pathway analysis  

Science Conference Proceedings (OSTI)

Comparative genomic analysis between pathogens and the host Homo sapiens has led to identification of novel drug targets. Microbial drug target identification and validation has been the latest trend in pharmacoinformatics. In order to identify a suitable ... Keywords: KEGG, MODELLER, comparative microbial genomics, homo sapiens, homology, kdsA, kdsB, lpxC, potential drug targets, pseudomonas aeruginosa, waaG

Deepak Perumal; Chu Sing Lim; Meena K. Sakharkar

2007-10-01T23:59:59.000Z

327

Epidemiology of HIV Among Injecting and Non-injecting Drug Users: Current Trends and Implications for Interventions  

E-Print Network (OSTI)

might inject drugs worldwide [1•]. China, the United States,China, the United States, and Russia, the three leading countries for injecting drugChina Russia USA Fig. 1 Number and proportion of HIV infection among injecting drug

Strathdee, Steffanie A.; Stockman, Jamila K.

2010-01-01T23:59:59.000Z

328

Mass drug administration for the control and elimination of Plasmodium vivax malaria: an ecological study from Jiangsu province, China  

E-Print Network (OSTI)

drug administration, Primaquine, Plasmodium vivax, China *drug administration for the control and elimination of Plasmodium vivax malaria: an ecological study from Jiangsu province, China.China’s recent use of focal MDA. The optimal timing, frequency, drug(

2013-01-01T23:59:59.000Z

329

Early Onset Cannabis Use and Progression to other Drug Use in a Sample of Dutch Twins  

E-Print Network (OSTI)

One of the most enduring controversies in drug research and policy concerns the extent to which early cannabis use may predispose to the use of other ‘‘hard’ ’ drugs such as cocaine and heroin (Kleiman, 1992; MacCoun, 1998). Stage theory posits that there is an invariant sequence in drug use with onset of use falling along a continuum with the licit drugs (tobacco, alcohol) being used before cannabis, which in turn precedes the use of other drugs such as cocaine and heroin (Kandel, 1975; Kandel and Faust, 1975). While such a sequence has been observed in numerous studies

Michael T. Lynskey; Jacqueline M. Vink; Dorret I. Boomsma; St Louis

2005-01-01T23:59:59.000Z

330

Building of a Novel Mn12 Single Molecule Magnet by Assembly of Anisotropic  

NLE Websites -- All DOE Office Websites (Extended Search)

Building of a Novel Mn12 Single Building of a Novel Mn12 Single Molecule Magnet by Assembly of Anisotropic Triangles Building of a Novel Mn12 Single Molecule Magnet by Assembly of Anisotropic Triangles Print Wednesday, 06 July 2011 12:58 Assembly of triangular {MnIII3(O)(salox)3}+ fragments mediated by azido ligands, results in the dodecanuclear [Mn12O4(salox)12(N3)4(MeOH)4(H2O)2] complex with S = 8 ground state and SMM response. After the discovery of the Single-Molecule-Magnet (SMM) behaviour of [Mn6(O)2(salox)6(R-COO)2] (salox = salicylaldoxime, R = Me, Ph) complexes in 2004,1 the chemistry of this family of [Mn6] clusters has been studied in depth: the systematic change of the carboxylato ligands, the study of substitutedR-saloxH2 related ligands,2 the effect of variation of the oxidation state,3 the response under pressure4 or the one-dimensional assembly of [Mn6] units into chains of clusters5 with Single-Chain-Magnet behaviour in some cases,5c,d turn this system into one of the best known in the SMM field. One of the main goals of this work, developed by Brechin et al. has been to modulate the value of the ground spin level, reaching the maximum possible spin S = 12 by means of the adequate choice of methyl or ethyl substituted salicylaldoximes and the understanding of the structural features that control the coupling inside the triangles. Article Link (PDF)

331

Standoff detection of large organic molecules using Rydberg fingerprint spectroscopy and microwave Rayleigh scattering  

SciTech Connect

We present a technique for nonintrusive and standoff detection of large organic molecules using coherent microwave Rayleigh scattering from plasma produced by structure sensitive photoionization through Rydberg states. We test the method on 1,4-diazobicyclooctane. Transitions between the 3s Rydberg state and higher lying Rydberg states are probed using two-color photoionization with 266?nm photons and photons in the range of 460-2400 nm. Photoionization is detected using microwave radiation, which is scattered by the unbounded electrons. Highly resolved Rydberg spectra are acquired in vacuum and in air.

Rudakov, Fedor M [ORNL; Zhang, Zhili [ORNL

2012-01-01T23:59:59.000Z

332

Quantum dots in high magnetic fields: Rotating-Wigner-molecule versus composite-fermion approach  

E-Print Network (OSTI)

Exact diagonalization results are reported for the lowest rotational band of N=6 electrons in strong magnetic fields in the range of high angular momenta 70 = nu >= 1/9). A detailed comparison of energetic, spectral, and transport properties (specifically, magic angular momenta, radial electron densities, occupation number distributions, overlaps and total energies, and exponents of current-voltage power law) shows that the recently discovered rotating-electron-molecule wave functions [Phys. Rev. B 66, 115315 (2002)] provide a superior description compared to the composite-fermion/Jastrow-Laughlin ones.

Constantine Yannouleas; Uzi Landman

2003-02-25T23:59:59.000Z

333

Theoretical treatment of the bulk and surface properties of fluids containing long, flexible molecules  

SciTech Connect

Purpose is to develop an equation of state for predicting the thermodynamic properties of fluids containing chain-like molecules ranging from alkanes to polymers. Foundation of this work is the Generalized Flory Dimer (GFD) theory. GFD is extended to square-well chain mixtures. The second virial coefficient has been evaluated for hard-chain and square-well chain fluids using a Monte Carlo approach. The polymer RISM theory was used to determine the segment-segment radial distributrion function for hard chain fluids. Monte Carlo simulations are being performed of the self-diffusion coeffient, shear and longitudinal viscosities, and thermal conductivity for hard chain fluids. (DLC)

Not Available

1993-01-01T23:59:59.000Z

334

Theoretical treatment of the bulk and surface properties of fluids containing long, flexible molecules  

Science Conference Proceedings (OSTI)

Purpose is to develop an equation of state for predicting the thermodynamic properties of fluids containing chain-like molecules ranging from alkanes to polymers. Foundation of this work is the Generalized Flory Dimer (GFD) theory. GFD is extended to square-well chain mixtures. The second virial coefficient has been evaluated for hard-chain and square-well chain fluids using a Monte Carlo approach. The polymer RISM theory was used to determine the segment-segment radial distributrion function for hard chain fluids. Monte Carlo simulations are being performed of the self-diffusion coeffient, shear and longitudinal viscosities, and thermal conductivity for hard chain fluids. (DLC)

Not Available

1993-06-01T23:59:59.000Z

335

Theorectical Studies of Excitation in Low-Energy Electron-Polyatomic Molecule Collisions  

SciTech Connect

This paper focuses on the channeling of energy from electronic to nuclear degrees of freedom in electron-polyatomic molecule collisions. We examine the feasibility of attacking the full scattering problem, both the fixed-nuclei electronic problem and the post-collision nuclear dynamics, entirely from first principles. The electron-CO{sub 2} system is presented as an example. We study resonant vibrational excitation, showing how a6 initio, fixed-nuclei electronic cross sections can provide the necessary input for a multi-dimensional treatment of the nuclear vibrational dynamics.

Rescigno, T N; McCurdy, C W; Isaacs, W A; Orel, A E; Meyer, H D

2001-08-13T23:59:59.000Z

336

Upper limits to fusion rates of isotopic hydrogen molecules in Pd  

SciTech Connect

We have calculated upper bounds for {ital p}-{ital d} and {ital d}-{ital d} fusion rates at octahedral and tetrahedral sites in saturated PdH. Our molecular potentials include Thomas-Fermi screening for two centers and realistic Pd crystal potentials. Accurate numerical techniques were used to solve for radial wave functions down to {ital r}=0. From these wave functions we find rates that are considerably enhanced over those for the free molecules, but 10--20 orders of magnitude lower than the claims of early experiments.

Alberg, M.A. (Department of Physics, Seattle University, Seattle, Washington 98122 (USA) Department of Physics, Institute for Nuclear Theory, FM-15, University of Washington, Seattle, Washington 98195, (USA)); Wilets, L. (Department of Physics, University of Washington, Seattle, Washington 98195, (USA) Institute for Nuclear Theory, FM-15, University of Washington, Seattle, Washington 98195, (USA)); Rehr, J.J.; Mustre de Leon, J. (Department of Physics, FM-15, University of Washington, Seattle, Washington 98195, (USA))

1990-06-01T23:59:59.000Z

337

Ultrashort-pulse-train pump and dump excitation of a diatomic molecule  

SciTech Connect

An excitation scheme is proposed for transferring population between ground-vibrational levels of a molecule. The transfer is accomplished by pumping and dumping population with a pair of coherent ultrashort-pulse trains via a stationary state. By mismatching the teeth of the frequency combs associated with the pulse trains to the vibrational levels, high selectivity in the excitation, along with high transfer efficiency, is predicted. The pump-dump scheme does not suffer from spontaneous emission losses, it is insensitive to the pump-dump-train delay, and it requires only basic pulse shaping.

Araujo, Luis E. E. de [Instituto de Fisica 'Gleb Wataghin', Universidade Estadual de Campinas, Campinas-Sao Paulo 13083-970 (Brazil)

2010-09-15T23:59:59.000Z

338

RNA binding protein and binding site useful for expression of recombinant molecules  

DOE Patents (OSTI)

The present invention relates to a gene expression system in eukaryotic and prokaryotic cells, preferably plant cells and intact plants. In particular, the invention relates to an expression system having a RB47 binding site upstream of a translation initiation site for regulation of translation mediated by binding of RB47 protein, a member of the poly(A) binding protein family. Regulation is further effected by RB60, a protein disulfide isomerase. The expression system is capable of functioning in the nuclear/cytoplasm of cells and in the chloroplast of plants. Translation regulation of a desired molecule is enhanced approximately 100 fold over that obtained without RB47 binding site activation.

Mayfield, Stephen (Cardiff, CA)

2000-01-01T23:59:59.000Z

339

Manipulating Quantum States of Molecules Created via Photoassociation of Bose-Einstein Condensates  

E-Print Network (OSTI)

We show the quantum state transfer technique in two-color photoassociation (PA) of a Bose-Einstein condensate, where a quantized field is used to couple the free-bound transition from atom state to excited molecular state. Under the weak excitation condition, we find that quantum states of the quantized field can be transferred to the created molecular condensate. The feasibility of this technique is confirmed by considering the atomic and molecular decays discovered in the current PA experiments. The present results allow us to manipulate quantum states of molecules in the photoassociation of a Bose-Einstein condensate.

Xiao-Ting Zhou; Xiong-Jun Liu; Hui Jing; C. H. Lai; C. H. Oh

2007-01-14T23:59:59.000Z

340

Interstitial BiO molecule as a center of broadband IR luminescence in bismuth-doped silica glass  

E-Print Network (OSTI)

IR luminescence and absorption in bismuth-doped silica glass-core fibers observed recently (see [arXiv:1106.2969v1 [physics.optics]) are argued to be caused by transitions in interstitial BiO molecules

Sokolov, V O; Dianov, E M

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

Reprogramming Bacteria to Seek and Destroy Small Molecules (JGI Seventh Annual User Meeting 2012: Genomics of Energy and Environment)  

Science Conference Proceedings (OSTI)

Justin Gallivan, of Emory University presents a talk titled "Reprogramming Bacteria to Seek and Destroy Small Molecules" at the JGI User 7th Annual Genomics of Energy & Environment Meeting on March 21, 2012 in Walnut Creek, Calif

Gallivan, Justin [Emory University

2012-03-21T23:59:59.000Z

342

Asymptotics of the ground state energy for atoms and molecules in the self-generated magnetic field  

E-Print Network (OSTI)

Asymptotics of the ground state energy of the heavy atoms and molecules in the self-generated magnetic field has been derived and for minimal energy positions of nuclei remainder estimate $O(N^{16/9})$ has been recovered.

Ivrii, Victor

2011-01-01T23:59:59.000Z

343

Asymptotics of the ground state energy for atoms and molecules in the self-generated magnetic field  

E-Print Network (OSTI)

Asymptotics of the ground state energy of the heavy atoms and molecules in the self-generated magnetic field has been derived and for minimal energy positions of nuclei remainder estimate $O(N^{16/9})$ has been recovered.

Victor Ivrii

2011-12-23T23:59:59.000Z

344

Genomic analysis of antifungal metabolite production by ...  

Science Conference Proceedings (OSTI)

Jul 5, 2007 ... P. syringae pv. tomato DC3000, and P. putida KT2440. The fourth circle ..... Predictive, structure-based model of amino acid recognition by non-.

345

Vibrational studies of {sup 13}C- and {sup 34}S-labelled bis(ethylenedithio)tetrathiafulvalene (ET) donor molecule  

Science Conference Proceedings (OSTI)

FT-IR and FT-Raman studies of {sup 13}C- and {sup 34}S-labelled bis(ethylenedithio)-tetrathiafulvalene (BEDT-TTF or ET) electron-donor molecules were made and the results presented herein. Assignments for fundamental vibrations in ET were verified. Spectral data confirms that ET has no center-of-symmetry, and that the data can be reconciled by a D-type point group with only slight interactions occurring between the 4 molecules per unit cell.

Ferraro, J.R.; Kini, A.M.; Williams, J.M. [Argonne National Lab., IL (United States); Stout, P. [Biorad, Cambridge, MA (United States). Digilab Division

1994-06-01T23:59:59.000Z

346

UNCORRECTEDPROOF Please cite this article in press as: Chen, H. et al., Nanonization strategies for poorly water-soluble drugs, Drug Discov Today (2010), doi:10.1016/j.drudis.2010.02.009  

E-Print Network (OSTI)

for poorly water-soluble drugs, Drug Discov Today (2010), doi:10.1016/j.drudis.2010.02.009 Drug Discovery Today Volume 00, Number 00 March 2010 REVIEWS Nanonization strategies for poorly water-soluble drugs and Technology, Wuhan 430074, China 3 CAS Key Lab for Biomedical Effects of Nanomaterials and Nanosafety

Gao, Jinming

347

RATE COEFFICIENTS FOR THE COLLISIONAL EXCITATION OF MOLECULES: ESTIMATES FROM AN ARTIFICIAL NEURAL NETWORK  

Science Conference Proceedings (OSTI)

An artificial neural network (ANN) is investigated as a tool for estimating rate coefficients for the collisional excitation of molecules. The performance of such a tool can be evaluated by testing it on a data set of collisionally induced transitions for which rate coefficients are already known: the network is trained on a subset of that data set and tested on the remainder. Results obtained by this method are typically accurate to within a factor of approx2.1 (median value) for transitions with low excitation rates and approx1.7 for those with medium or high excitation rates, although 4% of the ANN outputs are discrepant by a factor of 10 or more. The results suggest that ANNs will be valuable in extrapolating a data set of collisional rate coefficients to include high-lying transitions that have not yet been calculated. For the asymmetric top molecules considered in this paper, the favored architecture is a cascade-correlation network that creates 16 hidden neurons during the course of training, with three input neurons to characterize the nature of the transition and one output neuron to provide the logarithm of the rate coefficient.

Neufeld, David A. [Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States)

2010-01-01T23:59:59.000Z

348

Integrity bases for covariants of tetrahedral XY4 molecules. Application to the electric dipole moment surface  

E-Print Network (OSTI)

Techniques of invariant theory such as Molien generating functions and integrity bases offer mathematical tools for the efficient construction of symmetry--adapted polynomials in the symmetrized coordinates of a molecular system. The present article is the prolongation of our previous work [P. Cassam-Chena\\"i and F. Patras, J. Math. Chem., 44(4), 938--966 (2008).] to the case of polynomials that transform as a non--totally symmetric irreducible representation of the symmetry group $G$ of the molecule. Such a covariant representation occurs with electric or magnetic properties, for example with the electric dipole moment surface. The symmetrized coordinates span an initial reducible representation from which polynomials transforming as an irreducible representation are built. The number of linearly independent polynomials of degree $k$ within this final representation is given by the coefficient of degree $k$ in the Taylor expansion of the associated Molien function. This generating function is built from combination of elementary generating functions where both the initial and final representations are irreducible. In parallel, Clebsch--Gordan coefficients of the symmetry group $G$ recursively couples the corresponding elementary integrity bases in order to build the integrity bases for the initial representation associated to symmetrized coordinates. The method is illustrated in detail on XY4 type of molecules for which the explicit integrity bases for the five final irreducible representations are given.

Patrick Cassam-Chenaï; Guillaume Dhont; Frédéric Patras

2013-11-04T23:59:59.000Z

349

Radiation of nitrogen molecules in a dielectric barrier discharge with small additives of chlorine and bromine  

SciTech Connect

Spectral and energy characteristics of nitrogen molecule radiation in dielectric barrier discharges in Ar-N{sub 2}, Ar-N{sub 2}-Cl{sub 2}, and Ar-N{sub 2}-Br{sub 2} mixtures were investigated experimentally. Small additives of molecular chlorine or bromine to an Ar-N{sub 2} mixture are found to increase the radiation intensity of the second positive system of nitrogen. The conditions at which the radiation spectrum predominantly consists of vibronic bands of this system are determined. Using a numerical model of plasmachemical processes, it is shown that, at electron temperatures typical of gas discharges (2-4 eV), a minor additive of molecular chlorine to an Ar-N{sub 2} mixture leads to an increase in the concentrations of electrons, positive ions, and metastable argon atoms. In turn, collisional energy transfer from metastable argon atoms to nitrogen molecules results in the excitation of the N{sub 2}(C{sup 3{Pi}}{sub u}) state.

Avtaeva, S. V. [Kyrgyz-Russian Slavic University (Kyrgyzstan); Avdeev, S. M.; Sosnin, E. A. [Russian Academy of Sciences, Institute of High-Current Electronics, Siberian Branch (Russian Federation)

2010-08-15T23:59:59.000Z

350

Universal ultracold collision rates for polar molecules of two alkali-metal atoms  

E-Print Network (OSTI)

Universal collision rate constants are calculated for ultracold collisions of two like bosonic or fermionic heteronuclear alkali-metal dimers involving the species Li, Na, K, Rb, or Cs. Universal collisions are those for which the short range probability of a reactive or quenching collision is unity such that a collision removes a pair of molecules from the sample. In this case, the collision rates are determined by universal quantum dynamics at very long range compared to the chemical bond length. We calculate the universal rate constants for reaction of the reactive dimers in their ground vibrational state $v=0$ and for vibrational quenching of non-reactive dimers with $v \\ge 1$. Using the known dipole moments and estimated van der Waals coefficients of each species, we calculate electric field dependent loss rate constants for collisions of molecules tightly confined to quasi-two-dimensional geometry by a one-dimensional optical lattice. A simple scaling relation of the quasi-two-dimensional loss rate cons...

Julienne, Paul S; Idziaszek, Zbigniew

2011-01-01T23:59:59.000Z

351

Characteristics of the Johari-Goldstein process in rigid asymmetric molecules  

E-Print Network (OSTI)

Molecular dynamics simulations were carried out on a Lennard-Jones binary mixture of rigid (fixed bond length) diatomic molecules. The translational and rotational correlation functions, and the corresponding susceptibilities, exhibit two relaxation processes, the slow structural relaxation (alpha dynamics) and a higher frequency secondary relaxation. The latter is a Johari-Goldstein (JG) process, by its definition of involving all parts of the molecule. It shows several properties characteristic of the JG process - (i) merging with the alpha relaxation at high temperature; (ii) a change in temperature-dependence of the relaxation strength on vitrification; (iii) a separation in frequency from the alpha relaxation that correlates with the breadth of the structural dispersion; and (iv) sensitivity to volume, pressure, and physical aging - that can be used to determine whether a secondary relaxation in a real material is an authentic JG process, rather than trivial motion involving intramolecular degrees of freedom. The latter has no connection to the glass transition, whereas the JG relaxation is closely related to structural relaxation, and thus can provide new insights into the phenomenon.

D. Fragiadakis; C. M. Roland

2013-07-25T23:59:59.000Z

352

Single Molecule Junctions: A Laboratory for Chemistry, Mechanics and Bond Rupture  

SciTech Connect

Simultaneous measurement [1] of junction conductance and sustained force in single molecule junctions bridging metal electrodes provides a powerful tool in the quantitative study of the character of molecule-metal bonds. In this talk I will discuss three topics. First, I will describe chemical trends in link bond strength based on experiments and Density Functional Theory based calculations. Second, I will focus on the specific case of pyridine-linked junctions. Bond rupture from the high conductance junction structure shows a requires a force that exceeds the rupture force of gold point contacts and clearly indicates the role of additional forces, beyond the specific N-Au donor acceptor bond. DFT-D2 calculations with empirical addition of dispersion interactions illustrates the interplay between the donor-acceptor bonding and the non-specific van der Waals interactions between the pyridine rings and Au asperities. Third, I will describe recent efforts to characterize the diversity of junction structures realized in break-junction experiments with suitable models for the potential surfaces that are observed. [1] Venkataraman Group, Columbia University.

Hybertsen M. S.

2013-07-08T23:59:59.000Z

353

Positive/negative ion velocity mapping apparatus for electron-molecule reactions  

Science Conference Proceedings (OSTI)

In molecular dissociative ionization by electron collisions and dissociative electron attachment to molecule, the respective positively and negatively charged fragments are the important products. A compact ion velocity mapping apparatus is developed for the angular distribution measurements of the positive or negative fragments produced in the electron-molecule reactions. This apparatus consists of a pulsed electron gun, a set of ion velocity mapping optic lenses, a two-dimensional position detector including two pieces of micro-channel plates, and a phosphor screen, and a charge-coupled-device camera for data acquisition. The positive and negative ion detections can be simply realized by changing the voltage polarity of ion optics and detector. Velocity sliced images can be directly recorded using a narrow voltage pulse applied on the rear micro-channel plate. The efficient performance of this system is evaluated by measuring the angular distribution of O{sup -} from the electron attachments to NO at 7.3 and 8.3 eV and O{sup +} from the electron collision with CO at 40.0 eV.

Wu Bin; Xia Lei; Li Hongkai; Zeng Xianjin; Tian Shanxi [Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2012-01-15T23:59:59.000Z

354

Evidence for a radical relay mechanism during reaction of surface-immobilized molecules  

Science Conference Proceedings (OSTI)

The impact of restricted mass transport on high-temperature, free-radical reactions has been explored through the use of organic compounds immobilized on silica surfaces by a thermally robust Si-O-C{sub aromatic} linkage. The rate of thermolysis of surface-immobilized 1,3-diphenylpropane(=DPP) at 375{degree}C under vacuum, by a free-radical chain pathway, was found to be very sensitive (factor of 40 variation) to the structure and orientation of a second, neighboring spacer molecule on the surface. Compared with the inert aromatic spacers, (e.g., biphenyl) it was found that spacer molecules containing reactive benzylic C-H bonds (e.g., diphenylmethane) are capable of accelerating the =DPP thermolysis by a process that is unique to diffusionally constrained systems. A mechanism involving rapid serial hydrogen transfer steps on the surface is proposed, which results in radical intermediates being relayed across the surface and hence overcoming classical diffusional limitations. 33 refs., 3 figs., 3 tabs.

Buchanan, A.C. III; Britt, P.F.; Thomas, K.B.; Biggs, C.A. [Oak Ridge National Lab., TN (United States)] [Oak Ridge National Lab., TN (United States)

1996-03-06T23:59:59.000Z

355

Calculations on Electron Capture in Low Energy Ion-Molecule Collisions  

DOE Green Energy (OSTI)

Recent progress on the application of a quantal, molecular-orbital, close-coupling approach to the calculation of electron capture in collisions of multiply charged ions with molecules is discussed. Preliminary results for single electron capture by N{sup 2+} with H{sub 2} are presented. Electron capture by multiply charged ions colliding with H{sub 2} is an important process in laboratory and astrophysical plasmas. It provides a recombination mechanism for multiply charged ions in x-ray ionized astronomical environments which may have sparse electron and atomic hydrogen abundances. In the divertor region of a tokamak fusion device, charge exchange of impurity ions with H{sub 2} plays a role in the ionization balance and the production of radiative energy loss leading to cooling, X-ray and ultraviolet auroral emission from Jupiter is believed to be due to charge exchange of O and S ions with H{sub 2} in the Jovian atmosphere. Solar wind ions interacting with cometary molecules may have produced the x-rays observed from Comet Hyakutake. In order to model and understand the behavior of these environments, it is necessary to obtain total, electronic state-selective (ESS), and vibrational (or rotational) state-selective (VSS) capture cross sections for collision energies as low as 10 meV/amu to as high as 100 keV/amu in some instances. Fortunately, charge transfer with molecular targets has received considerable experimental attention. Numerous measurements have been made with flow tubes, ion traps, and ion beams. Flow tube and ion trap studies generally provide information on rate coefficients for temperatures between 800 K and 20,000 K. In this article, we report on the progress of our group in implementing a quantum-mechanical Molecular Orbital Close Coupling (MOCC) approach to the study of electron capture by multiply charged ions in collisions with molecules. We illustrate this with a preliminary investigation of Single Electron Capture (SEC) by N{sup 2+} with H{sub 2}.

Stancil, P.C. [Oak Ridge National Lab., TN (United States); Zygelman, B. [W.M. Keck Lab. for Computational Physics, Univ. of Nevada, Las Vegas, NV (United States); Kirby, K. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)

1997-12-31T23:59:59.000Z

356

A Hybrid Cellular Automaton Model of Solid Tumor Growth and Bioreductive Drug Transport  

Science Conference Proceedings (OSTI)

Bioreductive drugs are a class of hypoxia selective drugs that are designed to eradicate the hypoxic fraction of solid tumors. Their activity depends upon a number of biological and pharmacological factors and we used a mathematical modeling approach ... Keywords: Tumors,Biological system modeling,Drugs,Mathematical model,Electronic countermeasures,Computational modeling,Solids,microenvironment and Tirapazamine,Extra cellular matrix,Hypoxia,mathematical modeling

N. Kazmi; M. A. Hossain; R. M. Phillips

2012-11-01T23:59:59.000Z

357

Broadening and shifting of the methanol 119 {mu}m gain line of linear and circular polarization by collision with chiral molecules  

Science Conference Proceedings (OSTI)

Evidence of circular dichroism has been observed in the spectral properties of a gas of left-right symmetric molecules. This dichroism comes about as the result of collisions of the symmetric molecules with left-right asymmetric molecules introduced as a buffer gas. In this sense, the dichroism can be said to have been transferred from the chiral buffer molecules to the symmetric, non-chiral molecules of the background vapor. This transferred dichroism appears as broadening in the gain line of the symmetric molecule which is asymmetric with respect to the right or left handedness of a circularly polarized probe. The broadening of the 119 {mu}m line of the methanol molecule was observed using infrared-far infrared double resonance spectroscopy.

J.S. Bakos; G. Djotyan; Zsuzsa Soerlei; J. Szigeti; D. K. Mansfield; J. Sarkozi

2000-06-21T23:59:59.000Z

358

Direct encapsulation of water-soluble drug into silica microcapsules for sustained release applications  

SciTech Connect

Direct encapsulation of water-soluble drug into silica microcapsules was facilely achieved by a sol-gel process of tetraethoxysilane (TEOS) in W/O emulsion with hydrochloric acid (HCl) aqueous solution containing Tween 80 and drug as well as cyclohexane solution containing Span 80. Two water-soluble drugs of gentamicin sulphate (GS) and salbutamol sulphate (SS) were chosen as model drugs. The characterization of drug encapsulated silica microcapsules by scanning electronic microscopy (SEM), FTIR, thermogravimetry (TG) and N{sub 2} adsorption-desorption analyses indicated that drug was successfully entrapped into silica microcapsules. The as-prepared silica microcapsules were uniform spherical particles with hollow structure, good dispersion and a size of 5-10 {mu}m, and had a specific surface area of about 306 m{sup 2}/g. UV-vis and thermogravimetry (TG) analyses were performed to determine the amount of drug encapsulated in the microcapsules. The BJH pore size distribution (PSD) of silica microcapsules before and after removing drug was examined. In vitro release behavior of drug in simulated body fluid (SBF) revealed that such system exhibited excellent sustained release properties.

Wang Jiexin; Wang Zhihui [Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029 (China); Chen Jianfeng [Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029 (China); Research Center of the Ministry of Education for High Gravity Engineering and Technology, Beijing University of Chemical Technology, Beijing 100029 (China)], E-mail: chenjf@mail.buct.edu.cn; Yun, Jimmy [Nanomaterials Technology Pte. Ltd., 28 Ayer Rajah Crescent 03-03, Singapore 139959 (Singapore)

2008-12-01T23:59:59.000Z

359

Bridging in vitro Dissolution Tests to in vivo Dissolution for Poorly Soluable Acidic Drugs.  

E-Print Network (OSTI)

??Developing meaningful in vitro dissolution methods is critical for evaluating the drug in vivo performance and providing a better standard for biowaiver tests. For Biopharmaceutical… (more)

Ping, Haili

2010-01-01T23:59:59.000Z

360

New drug development strategies: The differences between the initial plans and the final results.  

E-Print Network (OSTI)

??According to the literature, R&D investments in the pharmaceutical industry do not corresponds equally to the number of developed new drugs. The literature indicates that… (more)

Zoest, T.W. van

2010-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

Relationships among the personal fable, drug use and parental monitoring in adolescents and young adults.  

E-Print Network (OSTI)

??Relationships among the personal fable, drug use and parental monitoring in adolescents and young adults were tested in this study. Participants were 56 students, with… (more)

Liu, Xin, 1986 Feb. 2-

2011-01-01T23:59:59.000Z

362

The managed entry of new drugs into a National Health Service: a case study for Malta.  

E-Print Network (OSTI)

??The research question was to determine if it is possible to develop a systematic approach to the managed entry of new drugs into a National… (more)

Bonanno, Patricia Vella

2003-01-01T23:59:59.000Z

363

Anti-cancer actions in commonly used drugs: epidemiology led by laboratory science.  

E-Print Network (OSTI)

??Despite considerable research on cancer treatments and preventatives, poor outcomes in cancer patients are common. The vital search for effective cancer drugs often begins in… (more)

Walker, Alex J.

2011-01-01T23:59:59.000Z

364

JM to Revise DOE O 3792.3, Drug-Free Federal Workplace Testing Implementation Program  

Directives, Delegations, and Requirements

The subject directive provides requirements and responsibilities for the implementation of a workplace program to test for the use of illegal drugs to ...

2012-12-06T23:59:59.000Z

365

DOE O 3792.3 Chg 1, Drug-Free Federal Workplace Testing Implementation Program  

Directives, Delegations, and Requirements

The order provides guidance and policy for the administration, application and implementation of the DOE Drug-free Federal Workplace Plan and other regulations ...

1988-07-29T23:59:59.000Z

366

Uncorrelated two-state single molecule trajectories from reducible kinetic schemes  

E-Print Network (OSTI)

Trajectories of on-off events are the output of many single molecule experiments. Usually, one describes the underlying mechanism that generates the trajectory using a kinetic scheme, and by analyzing the trajectory aims at deducing this scheme. In a previous work [O. Flomenbom, J. Klafter, and A. Szabo, submitted (2004)], we showed that when successive events along a trajectory are uncorrelated, all the information in the trajectory is contained in two basic functions, which are the waiting time probability functions (PDFs) of the on state and of the off state. The kinetic schemes that lead to such uncorrelated trajectories were termed reducible. Here we discuss the reasons that lead to reducible schemes. In particular, the topology of reducible schemes is characterized and proven.

Ophir Flomenbom; Joseph Klafter

2005-01-20T23:59:59.000Z

367

Supersolid phase of cold fermionic polar molecules in two-dimensional optical lattices  

Science Conference Proceedings (OSTI)

We study a system of ultracold fermionic polar molecules in a two-dimensional square lattice interacting via both the long-range dipole-dipole interaction and a short-range on-site attractive interaction. Singlet-superfluid, change density wave, and supersolid phases are found to exist in the system. We map out the zero-temperature phase diagram and find that the supersolid phase is considerably stabilized by the dipole-dipole interaction and thus can exist over a large region of filling factors. We study the melting of the supersolid phase with increasing temperature, map out a finite-temperature phase diagram of the system at fixed filling, and determine the parameter region where the supersolid phase can possibly be observed in experiments.

He Liang; Hofstetter, Walter [Institut fuer Theoretische Physik, Goethe-Universitaet, D-60438 Frankfurt am Main (Germany)

2011-05-15T23:59:59.000Z

368

Speeding up a single-molecule DNA motor with a simple catalyst  

E-Print Network (OSTI)

We demonstrate a catalytic control method for speeding up the single-molecule DNA motor introduced by Li and Tan [Nano Lett. {\\bf 2}, 315 (2002)]. A key rate-limiting barrier in the reaction part of the cycle is the tendency for the second fuel strand $B$ to fold into the chair-like configuration of the original motor strand $M$. This seriously impedes the restoration reaction. We have designed a catalytic strand to inhibit the folding of $B$. Introduction of the catalyst speeds up the restoration reaction by roughly a factor of 2. The catalyst shows robust behavior for more than one cycle. The experimental data can be understood with a model with intermediate products. This technique provides dynamic control of the restoration rate of the motor without affecting the straightening rate.

Yufang Wang; Y. Zhang; N. P. Ong

2004-12-10T23:59:59.000Z

369

I CALCULATIONS ON ISOTOPE SEPARATION BY LASER INDUCED PHOTODISSOCIATION OF POLYATOMIC MOLECULES  

NLE Websites -- All DOE Office Websites (Extended Search)

; ; . I CALCULATIONS ON ISOTOPE SEPARATION BY LASER INDUCED PHOTODISSOCIATION OF POLYATOMIC MOLECULES F i n a l Report Willis E . Lamb, JY. U n i v e r s i t y of Arizona Tucson, Arizona 85721 NOTICE report was prepared 86 an account of work sponsored by the United Stater Government. Neither the United S t a m nor the United States Department of Encrwi, nor any of their employees, nor any of thelr contractors, Subcontractors, o r their employer, maker any warranty, exprels or Implied. or apumn my k@ liability or responsibility for the aceuraey. eompletencu or uvfulneu of any informtion, apparatus. product Process disclosed. or rtpreYnu that its ur would not infringe privately o m d righu. November 1978 Prepared f o r TIE UNITED STATES DEPARTMENT OF ENERGY Under Contract No. EN-77-S-02--000

370

Adsorption of organic molecules may explain growth of newly nucleated clusters and new particle formation  

NLE Websites -- All DOE Office Websites (Extended Search)

Adsorption Adsorption of organic molecules may explain growth of newly nucleated clusters and new particle formation Jian Wang 1 and Anthony S. Wexler 2 Received 21 February 2013; revised 4 April 2013; accepted 5 April 2013. [1] New particle formation consists of homogeneous nucleation of thermodynamically stable clusters followed by growth of these clusters to a detectable size. For new particle formation to take place, these clusters need to grow sufficiently fast to escape coagulation with preexisting particles. Previous studies indicated that condensation of low-volatility organic vapor may play an important role in the initial growth of the clusters. However, due to the relatively high vapor pressure and partial molar volume of even highly oxidized organic compounds, the strong Kelvin effect may prevent typical ambient organics from condensing on these small clusters. Here we show

371

Detecting Weak Interactions between Au- and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study  

DOE Green Energy (OSTI)

In this communication, we report a joint experimental and theoretical study of the interactions between gold anion, Au-, and an NG atom (NG ) Ne, Ar, Kr, Xe) or a molecule of O2, CH4, or H2O. Except for the Au- · · ·H2O interaction, which is comparable to strong hydrogen bonding, all of these are weak charge-induced intermolecular interactions. The observation of a weakly bound Au(O2)- complex shows the inertness of Au- toward O2, in line with the previous observation of the odd-even effect in the reactions of Aun - clusters and O2. By comparing with results of high-level ab initio calculations, we demonstrate that anion PES is a good technique for probing weak charge-induced intermolecular interactions.

Gao, Yi; Huang, Wei; Woodford, Jeffrey; Wang, Lai S.; Zeng, Xiao Cheng

2009-06-19T23:59:59.000Z

372

Thermodynamics of multi-polar molecules: the perturbed-anisotropic-chain theory. [Dipolar and quadrupolar fluids  

Science Conference Proceedings (OSTI)

The Perturbed-Hard-Chain theory (PHCT) is modified to treat rigorously dipolar and quadrupolar fluids and their mixtures. The multi-polar interactions, which are treated explicitly, are calculated by extending the perturbation expansion of Gubbins and Twu to chain molecules. Moreover, the square-well potential used to characterize the spherically symmetric interactions in the PHCT has been replaced by a soft-core (Leonard-Jones) potential. Theoretical claculations and data reduction on a number of pure fluids and mixtures indicate that the above changes result in physically more meaningful pure component parameters, and the properties of even highly non-ideal mixtures can be predicted accurately without the use of a binary interaction parameter. 18 refs, 14 figs., 3 tabs.

Vimalchand, P.; Donohue, M.D.; Celmins, I.C.

1985-01-01T23:59:59.000Z

373

Studies of electron collisions with polyatomic molecules using distributed-memory parallel computers  

SciTech Connect

Elastic electron scattering cross sections from 5--30 eV are reported for the molecules C{sub 2}H{sub 4}, C{sub 2}H{sub 6}, C{sub 3}H{sub 8}, Si{sub 2}H{sub 6}, and GeH{sub 4}, obtained using an implementation of the Schwinger multichannel method for distributed-memory parallel computer architectures. These results, obtained within the static-exchange approximation, are in generally good agreement with the available experimental data. These calculations demonstrate the potential of highly parallel computation in the study of collisions between low-energy electrons and polyatomic gases. The computational methodology discussed is also directly applicable to the calculation of elastic cross sections at higher levels of approximation (target polarization) and of electronic excitation cross sections.

Winstead, C.; Hipes, P.G.; Lima, M.A.P.; McKoy, V. (A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125 (US))

1991-04-15T23:59:59.000Z

374

Visualization Study of Counterflow in Superfluid {sup 4}He using Metastable Helium Molecules  

SciTech Connect

Heat is transferred in superfluid {sup 4}He via a process known as thermal counterflow. It has been known for many years that above a critical heat current the superfluid component in this counterflow becomes turbulent. It has been suspected that the normal-fluid component may become turbulent as well, but experimental verification is difficult without a technique for visualizing the flow. Here we report a series of visualization studies on the normal-fluid component in a thermal counterflow performed by imaging the motion of seeded metastable helium molecules using a laser-induced-fluorescence technique. We present evidence that the flow of the normal fluid is indeed turbulent at relatively large velocities. Thermal counterflow in which both components are turbulent presents us with a theoretically challenging type of turbulent behavior that is new to physics.

Guo, W.; Cahn, S. B.; Nikkel, J. A.; McKinsey, D. N. [Physics Department, Yale University, New Haven, Connecticut 06515 (United States); Vinen, W. F. [School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

2010-07-23T23:59:59.000Z

375

Observing Structure and Motion in Molecules with Ultrafast Strong Field and Short Wavelength Laser Radiation  

SciTech Connect

The term "molecular movie" has come to describe efforts to track and record Angstrom-scale coherent atomic and electronic motion in a molecule. The relevant time scales for this range cover several orders of magnitude, from sub-femtosecond motion associated with electron-electron correlations, to 100-fs internal vibrations, to multi-picosecond motion associated with the dispersion and quantum revivals of molecular reorientation. Conventional methods of cinematography do not work well in this ultrafast and ultrasmall regime, but stroboscopic "pump and probe" techniques can reveal this motion with high fidelity. This talk will describe some of the methods and recent progress in exciting and controlling this motion, using both laboratory lasers and the SLAC Linac Coherent Light Source x-ray free electron laser, and will further try to relate the date to the goal of molecular movies.

Bucksbaum, Philip H

2011-04-13T23:59:59.000Z

376

How glassy are orientational dynamics of rodlike molecules near the isotropic-nematic transition?  

E-Print Network (OSTI)

In an attempt to quantitatively characterize the recently observed slow dynamics in the isotropic and nematic phase of liquid crystals, we investigate the single-particle orientational dynamics of rodlike molecules across the isotropic-nematic transition in computer simulations of a family of model systems of thermotropic liquid crystals. Several remarkable features of glassy dynamics are on display including non-exponential relaxation, dynamical heterogeneity, and non-Arrhenius temperature dependence of the orientational relaxation time. In order to obtain a quantitative measure of glassy dynamics in line with the estbalished methods in supercooled liquids, we construct a relaxation time versus scaled inverse temperature plot, and demonstrate that one can indeed define a 'fragility index' for thermotropic liquid crystals, that depends on density and aspect ratio. The values of the fragility parameter are surprisingly in the range one observed for glass forming liquids. A plausible correlation between the energy landscape features and the observed fragility is discussed.

Biman Jana; Dwaipayan Chakrabarti; Biman Bagchi

2007-03-06T23:59:59.000Z

377

Solution-Procesed Small-Molecule OLED Luminaire for Interior Illumination  

Science Conference Proceedings (OSTI)

Prototype lighting panels and luminaires were fabricated using DuPont Displaysâ?? solution-processed small-molecule OLED technology. These lighting panels were based on a spatially-patterned, 3-color design, similar in concept to an OLED display panel, with materials chosen to maximize device efficacy. The majority of the processing steps take place in air (rather than high vacuum). Optimization of device architecture, processing and construction was undertaken, with a final prototype design of 50 cm{sup 2} being fabricated and tested. Performance of these panels reached 35 lm/W at illuminant-A. A unique feature of this technology is the ability to color tune the emission, and color temperatures ranging from 2700 to > 6,500K were attained in the final build. Significant attention was paid to low-cost fabrication techniques.

Parker, Ian

2012-02-29T23:59:59.000Z

378

Effect of genome sequence on the force-induced unzipping of a DNA molecule  

E-Print Network (OSTI)

We considered a dsDNA polymer in which distribution of bases are random at the base pair level but ordered at a length of 18 base pairs and calculated its force elongation behaviour in the constant extension ensemble. The unzipping force $F(y)$ vs. extension $y$ is found to have a series of maxima and minima. By changing base pairs at selected places in the molecule we calculated the change in $F(y)$ curve and found that the change in the value of force is of the order of few pN and the range of the effect depending on the temperature, can spread over several base pairs. We have also discussed briefly how to calculate in the constant force ensemble a pause or a jump in the extension-time curve from the knowledge of $F(y)$.

Navin Singh; Yashwant Singh

2006-03-14T23:59:59.000Z

379

In situ density and temperature measurements of vibrationally excited hydrogen molecules in ion source plasmas  

DOE Green Energy (OSTI)

The role of highly vibrationally excited hydrogen molecules has been postulated to be of great importance in H{sup {minus}} ion sources. However the the difficulty of making {ital in} {ital situ} measurements has led to a paucity of direct determinations of these species within the plasmas of these sources. Recently, vacuum-ultraviolet (VUV) laser absorption spectroscopy has been used to measure the H{sub 2} rovibrational populations up to {ital v}{double prime}=5 and {ital J}{double prime}=8 in a medium-power hydrogen plasma. This work extends those measurements to {ital v}{double prime}=8 and to {ital J}{double prime}=13. The populations of the vibrational levels still appear to be almost Boltzmann. The theoretically predicted plateau is not observed up to the detection limit. The dependence of several vibrational levels on discharge current and filling pressure is shown.

Stutzin, G.C.; Young, A.T.; Doebele, H.F.; Schlachter, A.S.; Leung, K.N.; Kunkel, W.B. (Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (US))

1990-01-01T23:59:59.000Z

380

High resolution mass spectrometry method and system for analysis of whole proteins and other large molecules  

DOE Patents (OSTI)

A matrix assisted laser desorption/ionization (MALDI) method and related system for analyzing high molecular weight analytes includes the steps of providing at least one matrix-containing particle inside an ion trap, wherein at least one high molecular weight analyte molecule is provided within the matrix-containing particle, and MALDI on the high molecular weight particle while within the ion trap. A laser power used for ionization is sufficient to completely vaporize the particle and form at least one high molecular weight analyte ion, but is low enough to avoid fragmenting the high molecular weight analyte ion. The high molecular weight analyte ion is extracted out from the ion trap, and is then analyzed using a detector. The detector is preferably a pyrolyzing and ionizing detector.

Reilly, Peter T. A. (Knoxville, TN); Harris, William A. (Naperville, IL)

2010-03-02T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

Formation, Manipulation, and Elasticity Measurement of a Nanometric Column of Water Molecules  

E-Print Network (OSTI)

Nanometer-sized columns of condensed water molecules are created by an atomic-resolution force microscope operated in ambient conditions. Unusual stepwise decrease of the force gradient associated with the thin water bridge in the tip-substrate gap is observed during its stretch, exhibiting regularity in step heights (~0.5 N/m) and plateau lengths (~1 nm). Such "quantized" elasticity is indicative of the atomic-scale stick-slip at the tip-water interface. A thermodynamic-instability-induced rupture of the water meniscus (5-nm long and 2.6-nm wide) is also found. This work opens a high-resolution study of the structure and the interface dynamics of a nanometric aqueous column.

H. Choe; M. -H. Hong; Y. Seo; K. Lee; G. Kim; Y. Cho; J. Ihm; and W. Jhe

2005-03-21T23:59:59.000Z

382

Nonlinear Ultrafast Spectroscopy of Electron and Energy Transfer in Molecule Complexes  

DOE Green Energy (OSTI)

The proposed research program will focus on the development of a unified dynamical theoretical framework for calculating the optical response of molecular assemblies and applying it towards studying the interplay of energy and charge transfer in artificial chromophore-aggregate complexes. Applications will be made to poly (p phenylene vinylene), (PPV) oligomers, several families of stilbenoid aggregates with stacking through a cyclophane group, coupled porphyrin arrays, and energy funneling in phenylacetylene dendrimers. The approach is based on formulating the problem using the density- matrix and developing Liouville-space techniques which provide physical insight and are particularly suitable for computing both coherent and incoherent transport. A physical picture based on collective electronic normal modes which represent the dynamics of the optically-driven reduced single electron density matrix will be established. Femtosecond signals and optical properties will be directly related to the motions of electron-hole pairs in real space, completely avoiding the calculation of many-electron excited-state wavefunctions, thus, considerably reducing computational effort. Vibrational and solvent effects will be incorporated. Guidelines for the synthesis of new donor/bridge/acceptor molecules with desired properties such as carrier transport, optical response time scales and fluorescence quantum yields will be developed. The analogy with Thz emission spectroscopy which probes charge carrier dynamic is in semiconductor superlattices will be explored. A systematic procedure for identifying the electronic coherence sizes which control the transport and optical properties will be developed. Localization of electronic transition density matrices of large molecules will be used to break the description of their optical response into coupled chromophores. The proposal is divided into four parts: (i) Collective-Oscillator Representation of Electronic Excitations in Molecular Assemblies; (ii) Nonlinear Optical Spectroscopy of Coupled Chromophores; (iii) Long-Range Electron Transfer and Transport in Solvents with Complex Spectral Densities; (iv) Probing Exciton-Migration by Coherent Femtosecond Spectroscopies.

Mukamel, Shaul

2006-02-09T23:59:59.000Z

383

Solving single molecules: filtering noisy discrete data made of photons and other type of observables  

E-Print Network (OSTI)

In numerous systems in biophysics and related fields, scientists measure (with very smart methods) individual molecules (e.g. biopolymers (proteins, DNA, RNA, etc), nano - crystals, ion channels), aiming at finding a model from the data. But the noise is not solved accurately in not so few cases and this may lead to misleading models. Here, we solve the noise. We consider two state photon trajectories from any on off kinetic scheme (KS): the process emitting photons with a rate {\\gamma}on when it is in the on state, and emitting with a rate {\\gamma}off when it is in the off state. We develop a filter that removes the noise resulting in clean data also in cases where binning fails. The filter is a numerical algorithm with various new statistical treatments. It is based on a new general likelihood function developed here, with observable dependent form. The filter can solve the noise, in the detectable region of the rate space: that is, we also find a region where the data is "too" noisy. Consistency tests will find the region's type from the data. If the data is ruled "too noisy", binning obviously fails, and one should apply simpler methods on the raw data and realizing that the extracted information is partial. We show that not applying the filter while cleaning results in erroneous rates. This filter (with minor adjustments) can solve the noise in any discrete state trajectories, yet extensions are needed in "tackling" the noise from other data, e.g. continuous data and FRET data. The filter developed here is complementary with our previous projects in this field, where we have solved clean two state data with the development of reduced dimensions forms (RDFs): only the combined procedures enabling building the most accurate model from noisy trajectories from single molecules

Ophir Flomenbom

2013-06-11T23:59:59.000Z

384

Automated approach for the identification of functionally-relevant small molecule inhibitors  

Science Conference Proceedings (OSTI)

Radiation induces the formation of DNA damages via direct ionization or through the production of reactive oxygen intermediates that chemically modify DNA. Radiation is thought to elicit its cytotoxicity by inducing the formation of lethal DNA damage, including modified bases, baseless sites and strand breaks. To avert the deleterious effects of radiation and chromosomal modifications, cells are equipped with DNA repair systems and cellular responses that function to amend genetic imperfections and to prevent the replication of damaged DNA. The focus of this proposal is to develop a novel, function-based technology for isolating inhibitors of proteins involved in radiation-protection. Such inhibitor molecules represent potential radiosensitizing agents, which could be used to increase the biological effectiveness of a given radiation dose in anti-cancer treatment schemes. This project combines unique laboratory expertise in robotics, computational modeling, combinatorial chemistry, and DNA repair enzymology from the Biology & Biotechnology Research Program and the Chemistry and Material Science Directorate. The screening technique will utilize a simple flow-based filter system operated by robotics. Commercial laboratory instrumentation and automation are available for creating a nearly hands-off system for inhibitor molecule screening. Specifically, a general purpose dispensing instrument (i.e. the Packard Multiprobe II), using opaque, filter-backed microtiter plates, will be combined with on-deck vacuum extraction to generate a rapid screening technology. System integration tools and experience from the LLNL Human Genome Project will be leveraged. This screening capability will be applied to current lab research on proteins involved in the repair of radiation damaged DNA. Inhibitors of proteins involved in cellular resistance to radiation have potential value as co-therapeutics in anti-cancer treatments and would be licensed to pharmaceutical companies for further testing. The developed technology can also potentially be used to determine the functions of new proteins identified during the Human Genome Project. An invention disclosure has been filed for the base technology to be designed.

Wilson, D M III

2000-02-16T23:59:59.000Z

385

Dressed-bound-state molecular strong-field approximation: Application to above-threshold ionization of heteronuclear diatomic molecules  

Science Conference Proceedings (OSTI)

The molecular strong-field approximation (MSFA), which includes dressing of the molecular bound state, is introduced and applied to above-threshold ionization of heteronuclear diatomic molecules. Expressions for the laser-induced molecular dipole and polarizability as functions of the laser parameters (intensity and frequency) and molecular parameters [molecular orientation, dipole, and parallel and perpendicular polarizabilities of the highest occupied molecular orbital (HOMO)] are presented. Our previous MSFA theory, which incorporates the rescattering effects, is generalized from homonuclear to heteronuclear diatomic molecules. Angle- and energy-resolved high-order above-threshold ionization spectra of oriented heteronuclear diatomic molecules, exemplified by the carbon monoxide (CO) molecule, exhibit pronounced minima, which can be related to the shape of their HOMO-electron-density distribution. For the CO molecule we have found an analytical condition for the positions of these minima. We have also shown that the effect of the dressing of the HOMO is twofold: (i) the laser-induced Stark shift decreases the ionization yield and (ii) the laser-induced time-dependent dipole and polarizability change the oscillatory structure of the spectra.

Hasovic, E. [Faculty of Science, University of Sarajevo, Zmaja od Bosne 35, BA-71000 Sarajevo (Bosnia and Herzegowina); Max-Born-Institut, Max-Born-Strasse 2a, DE-12489 Berlin (Germany); Busuladzic, M. [Medical Faculty, University of Sarajevo, Cekalusa 90, BA-71000 Sarajevo (Bosnia and Herzegowina); Becker, W. [Max-Born-Institut, Max-Born-Strasse 2a, DE-12489 Berlin (Germany); Milosevic, D. B. [Faculty of Science, University of Sarajevo, Zmaja od Bosne 35, BA-71000 Sarajevo (Bosnia and Herzegowina); Max-Born-Institut, Max-Born-Strasse 2a, DE-12489 Berlin (Germany); Academy of Sciences and Arts of Bosnia and Herzegovina, Bistrik 7, BA-71000 Sarajevo (Bosnia and Herzegowina)

2011-12-15T23:59:59.000Z

386

Sensitivity of transitions in internal rotor molecules to a possible variation of the proton-to-electron mass ratio  

Science Conference Proceedings (OSTI)

Recently, methanol was identified as a sensitive target system to probe variations of the proton-to-electron mass ratio {mu}[Jansen et al., Phys. Rev. Lett. 106, 100801 (2011)]. The high sensitivity of methanol originates from the interplay between overall rotation and hindered internal rotation of the molecule; that is, transitions that convert internal rotation energy into overall rotation energy, or vice versa, have an enhanced sensitivity coefficient, K{sub {mu}}. As internal rotation is a common phenomenon in polyatomic molecules, it is likely that other molecules display similar or even larger effects. In this paper we generalize the concepts that form the foundation of the high sensitivity in methanol and use this to construct an approximate model which makes it possible to estimate the sensitivities of transitions in internal rotor molecules with C{sub 3v} symmetry, without performing a full calculation of energy levels. We find that a reliable estimate of transition sensitivities can be obtained from the three rotational constants (A, B, and C) and three torsional constants (F, V{sub 3}, and {rho}). This model is verified by comparing obtained sensitivities for methanol, acetaldehyde, acetamide, methyl formate, and acetic acid with a full analysis of the molecular Hamiltonian. Of the molecules considered, methanol is by far the most suitable candidate for laboratory and cosmological tests searching for a possible variation of {mu}.

Jansen, Paul; Ubachs, Wim; Bethlem, Hendrick L. [Institute for Lasers, Life and Biophotonics, VU University Amsterdam, De Boelelaan 1081, NL-1081 HV Amsterdam (Netherlands); Kleiner, Isabelle [Laboratoire Interuniversitaire des Systemes Atmospheriques (LISA), CNRS UMR 7583 et Universites Paris 7 et Paris Est, 61 avenue du General de Gaulle, FR-94010 Creteil Cedex (France); Xu, Li-Hong [Department of Physics and Centre for Laser, Atomic, and Molecular Sciences, University of New Brunswick, Saint John, New Brunswick, Canada E2L 4L5 (Canada)

2011-12-15T23:59:59.000Z

387

Drug deposition and distribution in healthy and atherosclerotic arteries and in models of atherosclerosis following bulk or stent-based drug delivery  

E-Print Network (OSTI)

Drug eluting stents have revolutionized the practice of medicine and the landscape of medical devices. Yet, more than four years after introduction clinical trial data and clinical use have still not fully clarified what ...

Vukmirovic, Neda

2007-01-01T23:59:59.000Z

388

Sociodemographic and drug use characteristics, sex behaviors, and motivations for drug use among HIV- seronegative, heterosexual, methamphetamine users in San Diego, CA  

E-Print Network (OSTI)

users in San Francisco (the UFO Study). J Urban Health 2003;users in San Francisco (the UFO Study). J Urban Health 2003;Francisco from 1998 to 2004: the UFO Study. Drug Alcohol Rev

Cheng, Wei-Woon Susan

2009-01-01T23:59:59.000Z

389

Spectroscopic investigations of small molecule interactions on metal oxide surfaces. Progress report, September 1, 1979-October 31, 1980  

DOE Green Energy (OSTI)

Significant advances were made over the past year in surveying with angle integrated uv photoelectron spectroscopy (UPS) the interactions of general classes of chemically important small molecules with metal oxide surfaces, and in elucidating in detail the geometric and electronic structures of the small molecule-surface complexes observed by angle resolved UPS. Progress can be divided into several areas: (1) a detailed understanding of the unique active site structures associated with the interaction of CO with ZnO utilizing angle integrated and angle resolved photoemission spectroscopy; (2) initiating survey studies into new small molecule systems with emphasis on hydrogen and ethylene; (3) successful construction and testing of a high resoltuion electron energy loss spectrometer (HREELS).

Solomon, E.I.; McFeeley, F.R.

1980-10-31T23:59:59.000Z

390

Prevalence of Drug-Resistant Tuberculosis in Mainland China: Systematic Review and Meta-Analysis  

E-Print Network (OSTI)

Background: The spread of drug-resistant tuberculosis (TB) is one of the major public health problems in the world. Surveillance of anti-TB drug resistance is important for monitoring TB control strategies. However, the status of drugresistant TB in China has been reported inconsistently. Methods: We systematically reviewed published studies on drug-resistant TB in China until March 31, 2011, and quantitatively summarized prevalence and patterns of anti-TB drug resistance among new cases and previously treated cases, respectively. Results: Ninety-five eligible articles, published during 1993–2011, were included in this review. The meta-analyses showed that the prevalence of drug-resistant TB in new cases was 27.9 % (95 % CI, 25.6%–30.2%) (n/N = 27360/104356) and in previously treated cases was 60.3 % (95 % CI, 56.2%–64.2%) (n/N = 30350/45858). Furthermore, in these two study populations, the prevalence of multiple drug resistance was found to be 5.3 % (95 % CI, 4.4%–6.4%) (n/N = 8810/101718) and 27.4 % (95 % CI, 24.1%–30.9%) (n/N = 10486/44530) respectively. However, the results were found to be frequently heterogeneous (p for Q tests,0.001). The most common resistance was observed for isoniazid among both study populations. Different patterns of drug resistance were observed in the subgroup analysis with respect to geographic areas, drug susceptibility testing methods and subject enrollment time.

Yu Yang; Xiangwei Li; Feng Zhou; Qi Jin; Lei Gao

2011-01-01T23:59:59.000Z

391

Raspberry derived mesoporous carbon-tubules and fixed-bed adsorption of pharmaceutical drugs  

E-Print Network (OSTI)

Raspberry derived mesoporous carbon-tubules and fixed-bed adsorption of pharmaceutical drugs Shashi 210023, China c Laboratory of Green Chemistry, Lappeenranta University of Technology, Sammonkatu 12 Department, University of Florida, Gainesville, FL 32611-0290, USA 1. Introduction Pharmaceutical drugs (PD

Ma, Lena

392

Building a generic graph-based descriptor set for use in drug discovery  

Science Conference Proceedings (OSTI)

The ability to predict drug activity from molecular structure is an important field of research both in academia and in the pharmaceutical industry. Raw 3D structure data is not in a form suitable for identifying properties using machine learning so ... Keywords: QSAR, drug discovery, machine learning, molecular graphs, simple paths

Phillip Lock; Nicolas Le Mercier; Jiuyong Li; Markus Stumptner

2009-12-01T23:59:59.000Z

393

Complete Photo-Induced Breakup of the H2 Molecule as a Probe ofMolecular Electron Correlation  

DOE Green Energy (OSTI)

Despite decades of progress in quantum mechanics, electron correlation effects are still only partially understood. Experiments in which both electrons are ejected from an oriented hydrogen molecule by absorption of a single photon have recently demonstrated a puzzling phenomenon: The ejection pattern of the electrons depends sensitively on the bond distance between the two nuclei as they vibrate in their ground state. Here we report a complete numerical solution of the Schrodinger equation for the double photoionization of H2. The results suggest that the distribution of photoelectrons emitted from aligned molecules reflects electron correlation effects that are purely molecular in origin.

Vanroose, Wim; Martin, Fernando; Rescigno, Thomas N.; McCurdy, C.William

2005-11-17T23:59:59.000Z

394

Electron interactions with non-linear polyatomic molecules and their radicals. Final report, 7 June 1990-6 June 1993  

Science Conference Proceedings (OSTI)

The work involved the computation of collision cross sections for electron collisions with non-linear polyatomic molecules and their radicals and ions. A reliable set of cross section data for elastic and inelastic processes in these systems has been produced without resorting to a fitting procedure. The computational model employed the adiabatic-nuclei-approximation for electron scattering from molecules in the gas phase. In addition, a method for calculating the required cross sections by solving the Schroedinger equation as a partial differential equation using a finite difference discretization has been developed.

Jain, A.K.; Weatherford, C.A.

1993-12-01T23:59:59.000Z

395

Vibrational studies of [sup 13]C- and [sup 34]S-labeled bis(ethylenedithio)tetrathiafulvalene (ET) donor molecule  

Science Conference Proceedings (OSTI)

FT-IR and FT-Raman studies of [sup 13]C- and [sup 34]S-labeled bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) electron-donor molecules were made, and the results are presented. Assignments for fundamental vibrations in ET were verified. Spectra data suggest that ET has no center of symmetry (confirming X-ray data) and that the data can be reconciled by a [ital D]-type point group with only slight interactions occurring between the four molecules per unit cell.

Ferraro, J.R.; Kini, A.M.; Williams, J.M. (Chemistry and Materials Science Divisions, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439 (United States)); Stout, P. (Bio-Rad, Digilab Division, Cambridge, Massachusetts 02139 (United States))

1994-04-01T23:59:59.000Z

396

Increased superconducting transition temperature of a niobium thin-film proximity-coupled to gold nanoparticles using linking organic molecules  

E-Print Network (OSTI)

The superconducting critical temperature, TC, of thin Nb films is significantly modified when gold nanoparticles (NPs) are chemically linked to the Nb film, with a consistent enhancement when using 3 nm long disilane linker molecules. The TC increases by up to 10% for certain linker length and NPs size. No change is observed when the nanoparticles are physisorbed with non-linking molecules. Electron tunneling spectra acquired on the linked NPs below TC typically exhibit zero-bias peaks. We attribute these results to a pairing mechanism coupling electrons in the Nb and the NPs, mediated by the organic linkers.

Katzir, Eran; Zeides, Felix; Katz, Nadav; Kalcheim, Yoav; Millo, Oded; Leitus, Gregory; Myasodeyov, Yuri; Shapiro, Boris Ya; Naaman, Ron; Paltiel, Yossi

2011-01-01T23:59:59.000Z

397

Increased superconducting transition temperature of a niobium thin-film proximity-coupled to gold nanoparticles using linking organic molecules  

E-Print Network (OSTI)

The superconducting critical temperature, TC, of thin Nb films is significantly modified when gold nanoparticles (NPs) are chemically linked to the Nb film, with a consistent enhancement when using 3 nm long disilane linker molecules. The TC increases by up to 10% for certain linker length and NPs size. No change is observed when the nanoparticles are physisorbed with non-linking molecules. Electron tunneling spectra acquired on the linked NPs below TC typically exhibit zero-bias peaks. We attribute these results to a pairing mechanism coupling electrons in the Nb and the NPs, mediated by the organic linkers.

Eran Katzir; Shira Yochelis; Felix Zeides; Nadav Katz; Yoav Kalcheim; Oded Millo; Gregory Leitus; Yuri Myasodeyov; Boris Ya. Shapiro; Ron Naaman; Yossi Paltiel

2011-11-02T23:59:59.000Z

398

Mechanism Based Anticancer Drugs that Degrade Sp Transcription Factors  

E-Print Network (OSTI)

Curcumin is the active component of tumeric, and this polyphenolic compound has been extensively investigated as an anticancer drug that modulates multiple pathways and genes. We demonstrated that curcumin inhibited 253JB-V and KU7 bladder cancer cell growth, and this was accompanied by induction of apoptosis and decreased expression of the proapoptotic protein survivin and the angiogenic proteins vascular endothelial growth factor (VEGF) and VEGF receptor 1 (VEGFR1). Since expression of survivin, VEGF and VEGFR1 are dependent on specificity protein (Sp) transcription factors, we also investigated the effects of curcumin on downregulation of Sp protein expression as an underlying mechanism for the apoptotic and antiangiogenic activity of this compound. Curcumin decreases expression of Sp1, Sp3 and Sp4 in blader cancer cells indicating that the cancer chemotherapeutic activity of curcumin is due, in part, to decreased expression of Sp transcription factors and Sp-dependent genes. Betulinic acid (BA) and curcumin are phytochemical anticancer agents, and we hypothesized that both compounds decrease EGFR expression in bladder cancer through downregulation of specificity protein (Sp) transcription factors. BA and curcumin decreased expression of EGFR, Sp1, Sp3, Sp4 and Sp-dependent proteins in 253JB-V and KU7 cells; EGFR was also decreased in cells transfected with a cocktail (iSp) containing small inhibitory RNAs for Sp1, Sp3 and Sp4 showing that EGFR is an Sp-regulated gene. Methyl 2-cyano-3,11-dioxo-18?-olean-1,12- dien-30-oate (CDODA-Me) is a synthetic triterpenoid derived from glycyrrhetinic acid which inhibits proliferation of KU7 and 253JB-V bladder cancer cells. CDODA-Me also decreased expression of specificity protein-1 (Sp1), Sp3 and Sp4 transcription factors. Similar results were observed for a structurally-related triterpenoid, methyl 2-cyano-3,12-dioxooleana-1,9-dien-28-oate (CDDO-Me), which is currently in clinical trials for treatment of leukemia. Celastrol, a naturally occurring triterpenoid acid from an ivy-like vine exhibits anticancer activity against bladder cancer cells. Celastrol decreased cell proliferation, induced apoptosis and decreased expression of specificity protein (Sp) transcription factors Sp1, Sp3 and Sp4 and several Sp-dependent genes like Fibroblast growth factor receptor 3 (FGFR3). In vivo studies using KU7 cells as xenografts showed that celastrol represents novel class of anticancer drugs that acts, in part, through targeting downregulation of Sp transcription factors.

Chadalapaka, Gayathri

2009-12-01T23:59:59.000Z

399

Memorandum, Drug Testing at DOE - September 14, 2007 | Department of Energy  

Energy.gov (U.S. Department of Energy (DOE)) Indexed Site

Memorandum, Drug Testing at DOE - September 14, 2007 Memorandum, Drug Testing at DOE - September 14, 2007 Memorandum, Drug Testing at DOE - September 14, 2007 As established in his memorandum dated September 14, 2007, the Secretary has determined that applicants for, and holders of, a Department of Energy (DOE) Q or L access authorization (security clearance) will be in Testing Designated Positions (TDP) as specified in DOE Order 3792.3, Drug-Free Federal Workplace Testing Implementation Program, for Federal employees, and Title 10, Code of Federal Regulations, Part 707, Workplace Substance Abuse Programs at DOE Sites, for contractor employees. Accordingly, individuals who are either in, or are selected for, a TDP are subject to applicant, random and for cause testing. Additionally, the Secretary has determined individuals who have used illegal drugs within 12

400

DEVELOPMENT AND EVALUATION OF SELF EMULSIFYING DRUG DELIVERY SYSTEM FOR LORNOXICAM  

E-Print Network (OSTI)

Aim of the present work was to develop and evaluate a solid self-emulsifying drug delivery system (SEDDS) for oral poorly water-soluble drug lornoxicam. The liquid (SEDDS) consisted of capmul MCM as oil phase, tween 20 as surfactant and PEG 400 as co-surfactant. Oil, surfactant and co-surfactant were selected on the basis of solubilisation capacity of drug and emulsification ability of surfactant and co-surfactants. The formulations were optimized by constructing the pseudo-ternary phase diagram. The liquid formulation was solidified by laboratory scale spray dryer, using Aerosil 200 as solid carrier. The solid SEDDS shows greater drug release thus, solid SEDDS improves the oral bioavailability and may provide the useful solid dosage form for oral poorly water soluble drugs.

V. V. Chopade; P. D. Chaudhari

2013-01-01T23:59:59.000Z

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401

Structure-based methods for the phylogenetic analysis of ribosomal RNA molecules  

E-Print Network (OSTI)

Ribosomal RNA (rRNA) molecules form highly conserved secondary and tertiary structures via rRNA-rRNA and rRNA-protein interactions that collectively comprise the macromolecule that is the ribosome. Because of their cellular universality, rRNA molecules are commonly used for phylogeny estimations spanning all divergences of life. In this dissertation, I elucidate the structure of several rRNAs by analyzing multiply aligned sequences for basepair covariation and conserved higher order structural motifs. Specifically, I predict novel structures for expansion segments D2 and D3 of the nuclear large subunit rRNA (28S) and variable regions V4-V9 of the nuclear small subunit rRNA (18S) from from 249 galerucine leaf beetles (Coleoptera: Chrysomelidae). I describe a novel means for characterizing regions of alignment ambiguity that improves methods for retaining phylogenetic information without violating nucleotide positional homology. In the program PHASE, I explore a variety of RNA maximum likelihood models using the 28S rRNA dataset and discuss the utitilty of these models in light of their performance under Bayesian analysis. I conclude that seven-state models are likely the best models to use for phylogenetic estimation, although I cannot determine with confidence which of the two seven-state models (7A or 7D) is better. Evaluation of the unpaired sites within both rRNAs in Modeltest provided a similar model of evolution for these non-pairing regions (TrN+ I+G). In addition, a sequenced region of the mitochondrial cytochrome oxidase I gene (COI) from the galerucines was evaluated in Modeltest, with each codon position modeled separately (GTR+I+G for positions 1 and 2, GTR+G for position 3). The combined galerucine dataset (28S+18S rRNA helices, 28S+18S rRNA unpaired sites, COI 1st, 2nd and 3rd positions) provided for two mixedmodel Bayesian analysis of five discretely-modeled partitions (using 7A and 7D). The results of these analyses are compared with those obtained from equally weighted parsimony to provide a robust phylogenetic estimate of the Galerucinae and related leaf beetle taxa. Finally, the odd characteristics of strepsipteran 18S rRNA are evaluated through comparison of 12 strepsipterans with 163 structurally-aligned arthropod sequences. Among other interesting results, I identify errors in previously published strepsipteran sequences and predict structures not previously known from metazoan rRNA.

Gillespie, Joseph James

2005-08-01T23:59:59.000Z

402

Small-molecule tools for dissecting the roles of SSB/protein interactions in genome maintenance  

SciTech Connect

Bacterial single-stranded DNA-binding proteins (SSBs) help to recruit a diverse array of genome maintenance enzymes to their sites of action through direct protein interactions. For all cases examined to date, these interactions are mediated by the evolutionarily conserved C terminus of SSB (SSB-Ct). The essential nature of SSB protein interactions makes inhibitors that block SSB complex formation valuable biochemical tools and attractive potential antibacterial agents. Here, we identify four small molecules that disrupt complexes formed between Escherichia coli SSB and Exonuclease I (ExoI), a well-studied SSB-interacting enzyme. Each compound disrupts ExoI/SSB-Ct peptide complexes and abrogates SSB stimulation of ExoI nuclease activity. Structural and biochemical studies support a model for three of the compounds in which they compete with SSB for binding to ExoI. The fourth appears to rely on an allosteric mechanism to disrupt ExoI/SSB complexes. Subsets of the inhibitors block SSB-Ct complex formation with two other SSB-interaction partners as well, which highlights their utility as reagents for investigating the roles of SSB/protein interactions in diverse DNA replication, recombination, and repair reactions.

Lu, Duo; Bernstein, Douglas A.; Satyshur, Kenneth A.; Keck, James L. (UW-MED)

2010-09-03T23:59:59.000Z

403

Interaction of highly vibrationally excited molecules with clean metal surfaces. Final technical report  

DOE Green Energy (OSTI)

The authors present results from a grant funded under the Department of Energy Office of Basic Energy Sciences. A collaboration between Prof. Alec Wodtke of the Department of Chemistry at UCSB and Daniel J. Auerbach of IBM Almaden Research Labs has allowed new experiments on the dynamics of surface chemical reactivity to be successfully executed. High quality data has been generated which provides an excellent test of theoretical models of surface reactivity, a topic of importance to catalysis. The authors have obtained the first experimental measurements on the influence of reactant velocity on the steric effect in a chemical reaction: the dissociative adsorption of hydrogen on copper. They have also designed and built a molecular beam scattering apparatus for the study of highly vibrationally excited molecules and their interactions with clean and oxidized metal surfaces. With this apparatus they have observed the vibrational energy exchange of highly vibrationally excited NO with an oxidized copper surface. Multi-quantum vibrational relaxation was found ({Delta}v = 1-5). Such remarkably strong and efficient vibrational energy transfer represents a qualitatively new phenomenon and is representative of the exciting new behavior that they had hoped might be observable in this project. Evidence of chemical reactivity of vibrationally excited NO on a clean copper surface was also found.

Wodtke, A.M. [Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry; Auerbach, D.J. [IBM Almaden Research Center, San Jose, CA (United States)

1998-11-01T23:59:59.000Z

404

Resetting chemical clocks of hot cores based on S-bearing molecules  

E-Print Network (OSTI)

We report a theoretical study of sulphur chemistry, as applied to hot cores, where S-bearing molecular ratios have been previously proposed and used as chemical clocks. As in previous models, we follow the S-bearing molecular composition after the injection of grain mantle components into the gas phase. For this study, we developed a time-dependent chemical model with up-to-date reaction rate coefficients. We ran several cases, using different realistic chemical compositions for the grain mantles and for the gas prior to mantle evaporation. The modeling shows that S-bearing molecular ratios depend very critically on the gas temperature and density, the abundance of atomic oxygen, and, most importantly, on the form of sulphur injected in the gas phase, which is very poorly known. Consequently, ratios of S-bearing molecules cannot be easily used as chemical clocks. However, detailed observations and careful modeling of both physical and chemical structure can give hints on the source age and constrain the mantle composition (i.e. the form of sulphur in cold molecular clouds) and, thus, help to solve the mystery of the sulphur depletion. We analyse in detail the cases of Orion and IRAS16293-2422. The comparison of the available observations with our model suggests that the majority of sulphur released from the mantles is mainly in, or soon converted into, atomic form.

Valentine Wakelam; Paola Caselli; Cecilia Ceccarelli; Eric Herbst; Alain Castets

2004-04-13T23:59:59.000Z

405

Molecules at high Redshift: The Evolution of the Cool Phase of Protogalactic Disks  

E-Print Network (OSTI)

We study the formation of molecular hydrogen, after the epoch of re-ionization, in the context of canonical galaxy formation theory due to hierarchical clustering. There is an initial epoch of $H_2$ production in the gas phase through the $H^-$ route which ends at a redshift of order unity. Star formation in the protogalactic disks can become self-regulated. The process responsible for the feedback is heating of the gas by the internal stellar radiation field which can dominate the background radiation field at various epochs. It is possible to define a maximum star formation rate during this epoch. Plausible estimates give a rate of 0.2-2 Mo yr-1 for condensations corresponding to 1 sigma and 2 sigma initial density fluctuations. Therefore, the production of metals and dust proceeds slowly in this phase. This moderate epoch is terminated by a phase transition to a cold dense and warm neutral/ionized medium once the metals and dust have increased to a level Z=0.03-0.1 Z_o. Then: (1) atoms and molecules such as C, O and CO become abundant and cool the gas to below $300 K$ ; (2) the dust abundance has become sufficiently high to allow shielding of the molecular gas and; (3) molecular hydrogen formation can occur rapidly on grain surfaces. This phase transition occurs at a redshift of approximately 1.5, with a fiducial range of 1.2natural resolution of the G-dwarf problem.

Colin A. Norman; Marco Spaans

1996-11-21T23:59:59.000Z

406

Activation of endothelial-leukocyte adhesion molecule 1 (ELAM-1) gene transcription  

SciTech Connect

Leukocyte adherence to endothelium is in part mediated by the transient expression of endothelial-leukocyte adhesion molecule 1 (ELAM-1) on endothelial surfaces stimulated by tumor necrosis factor {alpha} (TNF), interleukin (IL) 1, or bacterial lipopolysaccharide (LPS). The intracellular factors controlling induction of ELAM-1 mRNA and protein are unknown. In nuclear runoff experiments with cultured human umbilical vein endothelial cells (HUVEC), the authors demonstrate that transcriptional activation of the ELAM-1 gene occurs following stimulation with TNF. Sequence analysis of the 5{prime} flanking region of the ELAM-1 gene reveals consensus DNA-binding sequences for two known transcription factors, NF-{kappa}B and AP-1. Gel mobility shift assays demonstrate that TNF, IL-1, or LPS induces activation of NF-{kappa}B-like DNA binding activity in HUVEC. Phorbol 12-myristate 13-acetate, a known activator of protein kinase C (PKC), weakly induces NF-{kappa}B-like activity, ELAM-1 mRNA, and ELAM-1 surface expression in HUVEC. However, TNF, IL-1, and LPS do not activate PKC in HUVEC at doses that strongly induce NF-{kappa}B-like protein activation and ELAM-1 gene expression. PKC blockade with H7 does not inhibit activation of these NF-kB-like proteins but does inhibit ELAM-1 gene transcription. They conclude that PKC-independent activation of NF-{kappa}B in HUVEC with TNF, IL-1, or LPS is associated with, but not sufficient for, activation of ELAM-1 gene transcription.

Montgomery, K.F.; Tarr, P.I.; Bomsztyk, K.; Harlan, J.M.; Pohlman, T.H. (Univ. of Washington, Seattle (United States)); Osborn, L.; Hession, C.; Tizard, R.; Goff, D.; Vassallo, C.; Lobb, R. (Biogen, Inc., Cambridge, MA (United States))

1991-08-01T23:59:59.000Z

407

Effects of Ethanol and NAP on Cerebellar Expression of the Neural Cell Adhesion Molecule L1  

E-Print Network (OSTI)

The neural cell adhesion molecule L1 is critical for brain development and plays a role in learning and memory in the adult. Ethanol inhibits L1-mediated cell adhesion and neurite outgrowth in cerebellar granule neurons (CGNs), and these actions might underlie the cerebellar dysmorphology of fetal alcohol spectrum disorders. The peptide NAP potently blocks ethanol inhibition of L1 adhesion and prevents ethanol teratogenesis. We used quantitative RT-PCR and Western blotting of extracts of cerebellar slices, CGNs, and astrocytes from postnatal day 7 (PD7) rats to investigate whether ethanol and NAP act in part by regulating the expression of L1. Treatment of cerebellar slices with 20 mM ethanol, 10 212 M NAP, or both for 4 hours, 24 hours, and 10 days did not significantly affect L1 mRNA and protein levels. Similar treatment for 4 or 24 hours did not regulate L1 expression in primary cultures of CGNs and astrocytes, the predominant cerebellar cell types. Because ethanol also damages the adult cerebellum, we studied the effects of chronic ethanol exposure in adult rats. One year of binge drinking did not alter L1 gene and protein expression in extracts from whole cerebellum. Thus, ethanol does not alter L1 expression in the developing or adult cerebellum; more likely, ethanol disrupts L1 function by modifying its conformation

Devon M. Fitzgerald; Michael E. Charness; Kimberly A. Leite-morris; Suzhen Chen

2011-01-01T23:59:59.000Z

408

Roll-to-Roll Solution-Processible Small-Molecule OLEDs  

SciTech Connect

The objective of this program is to develop key knowledge and make critical connections between technologies needed to enable low-cost manufacturing of OLED lighting products. In particular, the program was intended to demonstrate the feasibility of making high performance Small-Molecule OLEDs (SM-OLED) using a roll-to-roll (R2R) wet-coating technique by addressing the following technical risks (1) Whether the wet-coating technique can provide high performance OLEDs, (2) Whether SM-OLED can be made in a R2R manner, (3) What are the requirements for coating equipment, and (4) Whether R2R OLEDs can have the same performance as the lab controls. The program has been managed and executed according to the Program Management Plan (PMP) that was first developed at the beginning of the program and further revised accordingly as the program progressed. Significant progress and risk reductions have been accomplished by the end of the program. Specific achievements include: (1) Demonstrated that wet-coating can provide OLEDs with high LPW and long lifetime; (2) Demonstrated R2R OLEDs can be as efficient as batch controls (Figure 1) (3) Developed & validated basic designs for key equipment necessary for R2R SM-OLEDs; (4) Developed know-hows & specifications on materials & ink formulations critical to wetcoating; (5) Developed key R2R processes for each OLED layer (6) Identified key materials and components such as flexible barrier substrates necessary for R2R OLEDs.

Liu, Jie Jerry

2012-07-31T23:59:59.000Z

409

Laser desorption/ionization mass spectrometry for direct profiling and imaging of small molecules from raw biological materials  

DOE Green Energy (OSTI)

Matrix-assisted laser desorption/ionization(MALDI) mass spectrometry(MS) has been widely used for analysis of biological molecules, especially macromolecules such as proteins. However, MALDI MS has a problem in small molecule (less than 1 kDa) analysis because of the signal saturation by organic matrixes in the low mass region. In imaging MS (IMS), inhomogeneous surface formation due to the co-crystallization process by organic MALDI matrixes limits the spatial resolution of the mass spectral image. Therefore, to make laser desorption/ionization (LDI) MS more suitable for mass spectral profiling and imaging of small molecules directly from raw biological tissues, LDI MS protocols with various alternative assisting materials were developed and applied to many biological systems of interest. Colloidal graphite was used as a matrix for IMS of small molecules for the first time and methodologies for analyses of small metabolites in rat brain tissues, fruits, and plant tissues were developed. With rat brain tissues, the signal enhancement for cerebroside species by colloidal graphite was observed and images of cerebrosides were successfully generated by IMS. In addition, separation of isobaric lipid ions was performed by imaging tandem MS. Directly from Arabidopsis flowers, flavonoids were successfully profiled and heterogeneous distribution of flavonoids in petals was observed for the first time by graphite-assisted LDI(GALDI) IMS.

Cha, Sangwon

2008-05-15T23:59:59.000Z

410

Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules  

SciTech Connect

The authors have calculated the electronic structure of individual 1,1-diamino-2,2-dinitroethylene molecules (FOX-7) in the gas phase by means of density functional theory with the hybrid B3LYP functional and 6-31+G(d,p) basis set and considered their dissociation pathways. Positively and negatively charged states as well as the lowest excited states of the molecule were simulated. They found that charging and excitation can not only reduce the activation barriers for decomposition reactions but also change the dominating chemistry from endo- to exothermic type. In particular, they found that there are two competing primary initiation mechanisms of FOX-7 decomposition: C-NO{sub 2} bond fission and C-NO{sub 2} to CONO isomerization. Electronic excitation or charging of FOX-7 disfavors CONO formation and, thus, terminates this channel of decomposition. However, if CONO is formed from the neutral FOX-7 molecule, charge trapping and/or excitation results in spontaneous splitting of an NO group accompanied by the energy release. Intramolecular hydrogen transfer is found to be a rare event in FOX-7 unless free electrons are available in the vicinity of the molecule, in which case HONO formation is a feasible exothermic reaction with a relatively low energy barrier. The effect of charged and excited states on other possible reactions is also studied. Implications of the obtained results to FOX-7 decomposition in condensed state are discussed.

Kimmel, Anna V.; Sushko, Peter V.; Shluger, Alexander L.; Kuklja, Maija M. [Department of Physics, University of Nevada, Las Vegas, Nevada 89154 and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Department of Physics, University of Nevada, Las Vegas, Nevada 89154 (United States); Division of Materials Research, National Science Foundation, Arlington, Virginia 22203 (United States)

2007-06-21T23:59:59.000Z

411

Trapping and Release of CO2 Guest Molecules by Amorphous Ice S. Malyk, G. Kumi, H. Reisler,* and C. Wittig*  

E-Print Network (OSTI)

molecules occurs in two stages. The majority of the trapped 13CO2 escapes during the ASW-to-cubic ice phase and astrochemistry.5-11 There are several distinct H2O ice phases. Among these, amorphous ice has gained considerable of ice with respect to the crystalline phase.15 It is believed to be the most abundant component

Reisler, Hanna

412

Dissociation dynamics of diatomic molecules in intense laser fields: a scheme for the selection of relevant adiabatic potential curves  

E-Print Network (OSTI)

Dissociation dynamics of diatomic molecules in intense laser fields: a scheme for the selection wave packet emerges mainly on the repulsive |2pu > state, while a bound oscillat- ing part of the wave electronic states serve as a first criterion for se- lecting essential potential curves. This selection pro

Thumm, Uwe

413

Ionization of one- and three-dimensionally-oriented asymmetric-top molecules by intense circularly polarized femtosecond laser pulses  

SciTech Connect

We present a combined experimental and theoretical study on strong-field ionization of a three-dimensionally-oriented asymmetric top molecule, benzonitrile (C{sub 7}H{sub 5}N), by circularly polarized, nonresonant femtosecond laser pulses. Prior to the interaction with the strong field, the molecules are quantum-state selected using a deflector and three-dimensionally (3D) aligned and oriented adiabatically using an elliptically polarized laser pulse in combination with a static electric field. A characteristic splitting in the molecular frame photoelectron momentum distribution reveals the position of the nodal planes of the molecular orbitals from which ionization occurs. The experimental results are supported by a theoretical tunneling model that includes and quantifies the splitting in the momentum distribution. The focus of the present article is to understand strong-field ionization from 3D-oriented asymmetric top molecules, in particular the suppression of electron emission in nodal planes of molecular orbitals. In the preceding article [Dimitrovski et al., Phys. Rev. A 83, 023405 (2011)] the focus is to understand the strong-field ionization of one-dimensionally-oriented polar molecules, in particular asymmetries in the emission direction of the photoelectrons.

Hansen, Jonas L. [Interdisciplinary Nanoscience Center (iNANO), Aarhus University, DK-8000 Aarhus C (Denmark); Holmegaard, Lotte; Kalhoej, Line; Kragh, Sofie Louise [Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Stapelfeldt, Henrik [Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Interdisciplinary Nanoscience Center (iNANO), Aarhus University, DK-8000 Aarhus C (Denmark); Filsinger, Frank; Meijer, Gerard; Kuepper, Jochen; Dimitrovski, Darko; Abu-samha, Mahmoud; Martiny, Christian Per Juul; Madsen, Lars Bojer [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Lundbeck Foundation Theoretical Center for Quantum System Research, Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)

2011-02-15T23:59:59.000Z

414

Odd-odd Magnetic Interaction and Spontaneous Ortho-para Transitions in Molecule and Molecular Hydrogen Ion  

E-Print Network (OSTI)

Spontaneous nuclear ortho-para transitions are shown to be possible in hydrogen molecule and molecular ion as due to hyperfine interaction odd-odd relative to the space or spin nuclear coordinate permutations. A part of this interaction inversely proportional to the first power of nuclear mass is found for hydrogen molecular ion.

V. S. Yarunin

2001-08-16T23:59:59.000Z

415

On the nature of the Hamiltonian for the interaction of radiation with atoms and molecules: (e/m c)p?A, ???E, and all that  

Science Conference Proceedings (OSTI)

In nonrelativistic quantum electrodynamics there is a class of equivalent Hamiltonians that describe a system of radiation and atoms or molecules in interaction. Three specific examples

E. A. Power; T. Thirunamachandran

1978-01-01T23:59:59.000Z

416

Observation of cold Rb{sub 2} molecules trapped in an optical dipole trap using a laser-pulse-train technique  

SciTech Connect

In this work, we have developed and characterized a laser-pulse-train technique to observe cold Rb{sub 2} molecules trapped in an optical dipole trap. The molecules are produced in a magneto-optical trap, and then loaded into a crossed optical dipole trap. The time evolution of the molecular population is obtained by applying a laser pulse train, which photoionizes the ground-state molecules through intermediate molecular bands. Our results show that this technique allows us to obtain a faster data acquisition rate of the time evolution of the molecule population than other techniques.

Menegatti, Carlos R.; Marangoni, Bruno S.; Marcassa, Luis G. [Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Caixa Postal 369, 13560-970, Sao Carlos, SP (Brazil)

2011-11-15T23:59:59.000Z

417

pH-sensitive core-shell nanoparticles for intracellular drug delivery  

E-Print Network (OSTI)

Therapeutics such as proteins, DNA, or siRNA, can only exert their function in the cell cytosol or nucleus. However, most of them are cell membrane impermeable molecules that can only be taken up by cells via endocytosis ...

Hu, Yuhua, Ph. D. Massachusetts Institute of Technology

2008-01-01T23:59:59.000Z

418

Raman studies of BEDT-TTF molecule-based organic superconductors  

Science Conference Proceedings (OSTI)

The temperature dependence of the frequencies of the Raman features due to {nu}{sub 9} (A{sub g}) and {nu}{sub 60} (B{sub 3g}) modes has been measured in the BEDT-TTF (ET) molecule-based organic superconductors {kappa}-(ET){sub 2}Cu[N(CN){sub 2}]Br, {kappa}-(ET){sub 2}Cu[N(CN){sub 2}]Cl, {alpha}{sub t}-(ET){sub 2}I{sub 3}, and {beta}-(ET){sub 2}AuI{sub 2}. The frequency of the {nu}{sub 9} (A{sub g}) mode was observed to soften in {kappa}-(ET){sub 2}Cu[N(CN){sub 2}]Br and {kappa}-(ET){sub 2}Cu[N(CN){sub 2}]Cl at low temperatures where NMR data indicated antiferromagnetic fluctuations, providing evidence of spin-phonon interactions. The result is also compared with a very recent theory which deals with the effect of electronic correlations on the frequencies of the molecular phonon modes. We observed a peak splitting for the {nu}{sub 60} (B{sub 3g}) mode in {alpha}{sub t}-(ET){sub 2}I{sub 3} below 190 K, where an incommensurate superstructure was reported, and a frequency decrease of 1.7{+-}0.4 cm{sup -1} for the upper component of the {nu}{sub 60} (B{sub 3g}) mode in the superconducting compound, demonstrating further the unusual properties of this mode.

Lin, Y.; Eldridge, J. E.; Schlueter, J.; Wang, H. H.; Kini, A. M.

2001-07-01T23:59:59.000Z

419

Monte Carlo Electromagnetic Cross Section Production Method for Low Energy Charged Particle Transport Through Single Molecules  

E-Print Network (OSTI)

The present state of modeling radio-induced effects at the cellular level neglects to account for the microscopic inhomogeneity of the nucleus from the non-aqueous contents by approximating the entire cellular nucleus as a homogenous medium of water. Charged particle track-structure calculations utilizing this principle of superposition are thereby neglecting to account for approximately 30% of the molecular variation within the nucleus. To truly understand what happens when biological matter is irradiated, charged particle track-structure calculations need detailed knowledge of the secondary electron cascade, resulting from interactions with not only the primary biological component – water – but also the non-aqueous contents, down to very low energies. This paper presents developments for a novel approach, which to our knowledge has never been done before, to reducing the homogenous water approximation. The purpose of our work is to develop of a completely self-consistent computational method for predicting molecule-specific ionization, excitation, and scattering cross sections in the very low energy regime that can be applied in a condensed history Monte Carlo track-structure code. The present methodology begins with the calculation of a solution to the many-body Schrödinger equation and proceeds to use Monte Carlo methods to calculate the perturbations in the internal electron field to determine the aforementioned processes. Results are computed for molecular water in the form of linear energy loss, secondary electron energies, and ionization-to-excitation ratios and compared against the low energy predictions of the GEANT4-DNA physics package of the Geant4 simulation toolkit.

Madsen, Jonathan R

2013-08-01T23:59:59.000Z

420

Chromosomal Rainbows detect Oncogenic Rearrangements of Signaling Molecules in Thyroid Tumors  

SciTech Connect

Altered signal transduction can be considered a hallmark of many solid tumors. In thyroid cancers the receptor tyrosine kinase (rtk) genes NTRK1 (Online Mendelian Inheritance in Man = OMIM *191315, also known as 'TRKA'), RET ('Rearranged during Transfection protooncogene', OMIM *164761) and MET (OMIM *164860) have been reported as activated, rearranged or overexpressed. In many cases, a combination of cytogenetic and molecular techniques allows elucidation of cellular changes that initiate tumor development and progression. While the mechanisms leading to overexpression of the rtk MET gene remain largely unknown, a variety of chromosomal rearrangements of the RET or NTKR1 gene could be demonstrated in thyroid cancer. Abnormal expressions in these tumors seem to follow a similar pattern: the rearrangement translocates the 3'-end of the rtk gene including the entire catalytic domain to an expressed gene leading to a chimeric RNA and protein with kinase activity. Our research was prompted by an increasing number of reports describing translocations involving ret and previously unknown translocation partners. We developed a high resolution technique based on fluorescence in situ hybridization (FISH) to allow rapid screening for cytogenetic rearrangements which complements conventional chromosome banding analysis. Our technique applies simultaneous hybridization of numerous probes labeled with different reporter molecules which are distributed along the target chromosome allowing the detection of cytogenetic changes at near megabase-pair (Mbp) resolution. Here, we report our results using a probe set specific for human chromosome 10, which is altered in a significant portion of human thyroid cancers (TC's). While rendering accurate information about the cytogenetic location of rearranged elements, our multi-locus, multi-color analysis was developed primarily to overcome limitations of whole chromosome painting (WCP) and chromosome banding techniques for fine mapping of breakpoints in papillary thyroid cancer (PTC).

O'Brien, Benjamin; Jossart, Gregg H.; Ito, Yuko; Greulich-Bode, Karin M.; Weier, Jingly F.; Munne, Santiago; Clark, Orlo H.; Weier, Heinz-Ulrich G.

2010-08-19T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

Effect of vibrational excitation on the dynamics of ion-molecule reactions  

DOE Green Energy (OSTI)

A new experimental technique for the study of vibrational effects on ion-molecule reaction cross sections is described. Vibrational and collision energy dependent cross sections are presented for proton and H atom transfer, charge transfer and collision induced dissociation reactions in various isotopic H/sub 2//sup +/ + H/sub 2/ systems. Charge and proton transfer cross sections are presented for the reactions of H/sub 2//sup +/ and D/sub 2//sup +/ with Ar, N/sub 2/, CO, and O/sub 2/. All the reactions are shown to be highly influenced by avoided crossings between the ground and first excited potential energy surfaces. Because of the nature of the crossings, vibrational motion of the systems can cause both adiabatic and non-adiabatic behavior of the system. This makes the vibrational dependences of the various cross sections a very sensitive probe of the dynamics of the collisions particularly, their behavior in the region of the crossings. Evidence is seen for charge transfer between reagents as they approach each other, transition to and in some cases reactions on excited potential energy surfaces, competition between different channels, and strong coupling of proton and charge transfer channels which occurs only for two of the systems studied (H/sub 2//sup +/ + Ar, N/sub 2/). Oscillatory structure is observed in the collision energy dependence of the endoergic H/sub 2//sup +/ (v = 0) + Ar charge transfer reaction for the first time, and a simple model which is commonly used for atom-atom charge transfer is used to fit the peaks. Finally a simple model is used to assess the importance of energy resonance and Franck-Condon effects on molecular charge transfer.

Anderson, S.L.

1981-11-01T23:59:59.000Z

422

Perceived Barriers to Post-release Participation in Methadone Maintenance Treatment: Perspectives of Compulsory Drug Detoxification Center Detainees in Yunnan, China  

E-Print Network (OSTI)

outbreak took place in China, drug users generally had moreEpidemiology of HIV in China: Intravenous drug users, sexTreatment in China Illicit drug use is illegal in China and

Hsieh, Julie

2013-01-01T23:59:59.000Z

423

The development of a chemical biology pipeline for the identification of small molecules that induce cardiopoiesis in murine embryonic stem cells  

E-Print Network (OSTI)

of a Chemical Biology Pipeline for the Identification ofof a Chemical Biology Pipeline for the Identification ofhinge on the drug development pipeline and the importance of

Bushway, Paul Jay

2012-01-01T23:59:59.000Z

424

Designing Drugs on Supercomputers | U.S. DOE Office of Science (SC)  

Office of Science (SC) Website

Designing Drugs on Supercomputers Designing Drugs on Supercomputers Advanced Scientific Computing Research (ASCR) ASCR Home About Research Facilities Science Highlights Benefits of ASCR Funding Opportunities Advanced Scientific Computing Advisory Committee (ASCAC) News & Resources Contact Information Advanced Scientific Computing Research U.S. Department of Energy SC-21/Germantown Building 1000 Independence Ave., SW Washington, DC 20585 P: (301) 903-7486 F: (301) 903-4846 E: sc.ascr@science.doe.gov More Information » October 2012 Designing Drugs on Supercomputers Researchers use Oak Ridge Leadership Computing Facility to accelerate drug discovery. Print Text Size: A A A Subscribe FeedbackShare Page Click to enlarge photo. Enlarge Photo Image courtesy of University of Tennessee-ORNL Center for Molecular

425

Development of a collagen gel sandwich hepatocyte bioreactor for detecting hepatotoxicity of drugs and chemicals  

E-Print Network (OSTI)

Understanding the hepatotoxicity of drugs and chemicals is essential for progress in academic research, medical science and in the development of new pharmaceuticals. Studying hepatotoxicity in vitro is a challenging task ...

Farkas, Dóra, 1976-

2004-01-01T23:59:59.000Z

426

Low-Frequency Sonophoresis: Application to the Transdermal Delivery of Macromolecules and Hydrophilic Drugs  

E-Print Network (OSTI)

Importance of the field: Transdermal delivery of macromolecules provides an attractive alternative route of drug administration when compared to oral delivery and hypodermic injection because of its ability to bypass the ...

Polat, Baris E.

427

The development of a drug discovery virtual screening application on Taiwan unigrid  

Science Conference Proceedings (OSTI)

This paper describes the development of an in silico virtual screening application on Taiwan Unigrid. In silico virtual screening is one of the most promising approach to accelerate the drug development process. This pilot application implementation ...

Li-Yung Ho; Pangfeng Liu; Chien-Min Wang; Jan-Jan Wu

2008-05-01T23:59:59.000Z

428

The design and characterization of a microcalorimeter to aid drug discovery  

E-Print Network (OSTI)

This thesis describes the design and characterization of a microcalorimeter used to aid drug discovery. There are four key functional requirements for the device: (1.) 8.4 [mu]J energy resolution, (2.) 20 [mu]L reactant ...

McEuen, Scott Jacob

2008-01-01T23:59:59.000Z

429

Assessment of ion-selective optical nanosensors for drug screening applications  

E-Print Network (OSTI)

Ion channels represent an important category of drug targets. They play a significant role in numerous physiological functions, from membrane excitation and signaling to fluid absorption and secretion. An ion-channel assay ...

Yun, Hannah

2007-01-01T23:59:59.000Z

430

Mechanical characterization and in vivo operation of an implantable drug delivery MEMS device  

E-Print Network (OSTI)

The goal of this thesis was to advance an implantable drug delivery MEMS (MicroElectroMechanical Systems) device developed in our laboratory. This device was designed to locally deliver multiple substances in complex release ...

Li, Yawen, 1972-

2005-01-01T23:59:59.000Z

431

Drug and alcohol abuse: the bases for employee assistance programs in the nuclear-utility industry  

SciTech Connect

This report describes the nature, prevalence, and trends of drug and alcohol abuse among members of the US adult population and among personnel in non-nuclear industries. Analogous data specific to the nuclear utility industry are not available, so these data were gathered in order to provide a basis for regulatory planning. The nature, prevalence, and trend inforamtion was gathered using a computerized literature, telephone discussions with experts, and interviews with employee assistance program representatives from the Seattle area. This report also evaluates the possible impacts that drugs and alcohol might have on nuclear-related job performance, based on currently available nuclear utility job descriptions and on the scientific literature regarding the impairing effects of drugs and alcohol on human performance. Employee assistance programs, which can be used to minimize or eliminate job performance decrements resulting from drug or alcohol abuse, are also discussed.

Radford, L.R.; Rankin, W.L.; Barnes, V.; McGuire, M.V.; Hope, A.M.

1983-07-01T23:59:59.000Z

432

Bacterial magnetosome: a novel biogenetic magnetic targeted drug carrier with potential multifunctions  

Science Conference Proceedings (OSTI)

Bacterial magnetosomes (BMs) synthesized by magnetotactic bacteria have recently drawn great interest due to their unique features. BMs are used experimentally as carriers for antibodies, enzymes, ligands, nucleic acids, and chemotherapeutic drugs. In ...

Jianbo Sun; Ying Li; Xing-Jie Liang; Paul C. Wang

2011-01-01T23:59:59.000Z

433

Lipids in NanotechnologyChapter 9 Lipid Nanoparticulate Drug Delivery and Nanomedicine  

Science Conference Proceedings (OSTI)

Lipids in Nanotechnology Chapter 9 Lipid Nanoparticulate Drug Delivery and Nanomedicine Food Science Health Nutrition Biochemistry Processing eChapters Food Science & Technology Health - Nutrition - Biochemistry Processing 4F7335F5A

434

A bright idea? : the promise and peril of a memory drug  

E-Print Network (OSTI)

In the MIT lab of neuropharmacologist Richard Wurtman, rodents that received a new Alzheimer's drug have shown a marked improvement in learning and memory. They are able to master elaborate mazes in half the time of their ...

Dowd, William (William Michael)

2007-01-01T23:59:59.000Z

435

Structural and functional consequences of platinum anticancer drug binding to free and nucleosomal DNA  

E-Print Network (OSTI)

Cisplatin, carboplatin, and oxaliplatin are three FDA-approved members of the platinum anticancer drug family. These compounds induce apoptosis in tumor cells by binding to nuclear DNA, forming a variety of adducts, and ...

Todd, Ryan Christopher, 1981-

2010-01-01T23:59:59.000Z

436

Japan and Taiwan in the wake of bio-globalization : drugs, race and standards  

E-Print Network (OSTI)

This is a study of Japan and Taiwan's different responses to the expansion of the global drug industry. The thesis focuses on the problematic of "voicing," of how a state can make its interests heard in the International ...

Kuo, Wen-Hua

2005-01-01T23:59:59.000Z

437

Application of microfluidic emulsion technology to biochemistry, drug delivery and Lab-on-a-Chip programmability  

E-Print Network (OSTI)

This research applies microfluidic emulsion technology to three diverse problems; biochemistry, drug delivery and lab-on-a-chip programmability. These subjects represent distinct research programs, but the underlying physics ...

Urbanski, John Paul

2005-01-01T23:59:59.000Z

438

Reporting Prescription Drugs, Over-the-Counter Medications, and Dietary Supplements (ORISE 08-NSEM-0227, 2008)  

NLE Websites -- All DOE Office Websites (Extended Search)

Reporting Reporting Prescription Drugs, Over-the-Counter Medications, and Dietary Supplements Human Reliability Program U.S. Department of Energy Office of Health, Safety and Security Office of Departmental Personnel Security Contents of this brochure are based on 10 CFR Part 712, Human Reliability Program; however, the information presented herein in no way supersedes or has precedence over the provisions of that regulation as published or amended. Table of contents Introduction.......................................................................................................................................1 Prescription drugs .............................................................................................................................1

439

Arsenite enhances tumor necrosis factor-{alpha}-induced expression of vascular cell adhesion molecule-1  

Science Conference Proceedings (OSTI)

Epidemiological studies demonstrated a high association of vascular diseases with arsenite exposure. We hypothesize that arsenite potentiates the effect of proinflammatory cytokines on vascular endothelial cells, and hence contributes to atherosclerosis. In this study, we investigated the effect of arsenite and its induction of glutathione (GSH) on vascular cell adhesion molecule-1 (VCAM-1) protein expression in human umbilical vein endothelial cells (HUVECs) in response to tumor necrosis factor-{alpha} (TNF-{alpha}), a typical proinflammatory cytokine. Our study demonstrated that arsenite pretreatment potentiated the TNF-{alpha}-induced VCAM-1 expression with up-regulations of both activator protein-1 (AP-1) and nuclear factor-{kappa}B (NF-{kappa}B). To elucidate the role of GSH in regulation of AP-1, NF-{kappa}B, and VCAM-1 expression, we employed L-buthionine (S,R)-sulfoximine (BSO), a specific {gamma}-glutamylcysteine synthetase ({gamma}-GCS) inhibitor, to block intracellular GSH synthesis. Our investigation revealed that, by depleting GSH, arsenite attenuated the TNF-{alpha}-induced VCAM-1 expression as well as a potentiation of AP-1 and an attenuation of NF-{kappa}B activations by TNF-{alpha}. Moreover, we found that depletion of GSH would also attenuate the TNF-{alpha}-induced VCAM-1 expression with a down-regulation of the TNF-{alpha}-induced NF-{kappa}B activation and without significant effect on AP-1. On the other hand, the TNF-{alpha}-induced VCAM-1 expression could be completely abolished by inhibition of AP-1 or NF-{kappa}B activity, suggesting that activation of both AP-1 and NF-{kappa}B was necessary for VCAM-1 expression. In summary, we demonstrate that arsenite enhances the TNF-{alpha}-induced VCAM-1 expression in HUVECs via regulation of AP-1 and NF-{kappa}B activities in a GSH-sensitive manner. Our present study suggested a potential mechanism for arsenite in the induction of vascular inflammation and vascular diseases via modulating the actions of proinflammatory cytokines.

Tsou, T.-C. [Division of Environmental Health and Occupational Medicine, National Health Research Institutes, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China)]. E-mail: tctsou@nhri.org.tw; Yeh, Szu Ching [Division of Environmental Health and Occupational Medicine, National Health Research Institutes, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Tsai, E.-M. [Department of Obstetrics and Gynecology, College of Medicine, Kaohsiung Medical University, Kaohsiung, Taiwan (China); Department of Obstetrics and Gynecology, Kaohsiung Medical University Chung-Ho Memorial Hospital, Kaohsiung, Taiwan (China); Tsai, F.-Y. [Division of Environmental Health and Occupational Medicine, National Health Research Institutes, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Chao, H.-R. [Department of Environmental and Safety Health Engineering, Chung Hwa College of Medical Technology, Tainan, Taiwan (China); Chang, Louis W. [Division of Environmental Health and Occupational Medicine, National Health Research Institutes, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China)

2005-11-15T23:59:59.000Z

440

Common messenger molecules and cell types demonstrating neuroendocrine-immune interactions in the chicken  

E-Print Network (OSTI)

The aim of this study was to identify common messenger molecules used in both the immune and the neuroendocrine systems in birds, and to shed light on a cell type within the bursa of Fabricius that has historically been postulated as a potential neuroendocrine-immune link, the bursal secretory dendritic-like cells (BSDC). An immunocytochemical approach was used to identify neuroendocrine cell populations in the thymus, pituitary and bursa of Fabricius in the chicken. Molecular confirmation of the neuroendocrine cell marker, chromogranin A (CgA) in the thymus tissue of the chicken was reported. Previously the serine protease inhibitor, ovoinhibitor, was localized in bursal follicles, specifically the cortico-medullary border region. The presence of ovoinhibitor was identified and confirmed in the chicken pituitary by this study. Continued focus on the neuroendocrine-immune interactions in chicken immune tissue narrowed the study around the BSDC population. The BSDC are a component of the stromal, non-lymphoid cellular environment of the bursa of Fabricius and are thought to play a role in B-cell maturation and differentiation. They are located mainly along the cortico-medullary border of the bursal follicles in the same area as the majority of the ovoinhibitor-positive cell population. During attempts to isolate the BSDC population by flow cytometry and laser capture microdissection, a cell culture method was developed that enriched the BSDC population by 10-fold. This enriched population was used to evaluate protein product secretion following lipopolysaccharide (LPS) challenge and compared to in vivo challenge with live Salmonella. For the first time, up-regulation of the pro-inflammatory cytokine IL-12 was documented in the chicken following in vivo challenge. In addition, the gene expression of serine protease inhibitors was markedly decreased in the adherent cell population following LPS stimulation. As a result of this research a novel method for the enrichment of an adherent population, including the BSDC, was developed, providing a valuable tool for the analysis of this population during immune stimulation.

Oubre, Cherie Morgan

2003-05-01T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

BMC Pharmacology BioMed Central Oral presentation Forget cooperativity! – single-molecule signalling with cGMP  

E-Print Network (OSTI)

We have characterized two novel cyclic nucleotide-gated (CNG) ion channels that are distinctively different from classic vertebrate CNG channels. One channel is from the bacterium M. loti and the other from sperm of sea urchins. Two conspicuous features that set apart these channels from known CNG channels: [1] an exquisite ligand sensitivity and [2] the lack of cooperative activation. In my talk, I'll show that binding of a single cGMP molecule is sufficient to open these channels. The exquisite sensitivity of the sea urchin CNGK channel endows sperm with the ability to register a single molecule of chemoattractant during chemotaxis and to generate a brief Ca 2+ signal. During evolution two different classes of CNG channels evolved. One class is designed to operate at "high " ligand concentrations (?M range); the other class is suitable to

unknown authors

2009-01-01T23:59:59.000Z

442

CLSM as Quantitative Method to Determine the Size of Drug Crystals in a Solid Dispersion  

E-Print Network (OSTI)

# The Author(s) 2011. This article is published with open access at Springerlink.com Purpose To test whether confocal laser scanning microscopy (CLSM) can be used as an analytical tool to determine the drug crystal size in a powder mixture or a crystalline solid dispersion. Methods Crystals of the autofluorescent drug dipyridamole were incorporated in a matrix of crystalline mannitol by physical mixing or freeze-drying. Laser diffraction analysis and dissolution testing were used to validate the particle size that was found by CLSM. Results The particle size of the pure drug as determined by laser diffraction and CLSM were similar (D50 of approximately 22 ?m). CLSM showed that the dipyridamole crystals in the crystalline dispersion obtained by freeze-drying of less concentrated solutions were of sub-micron size (0.7 ?m), whereas the crystals obtained by freeze-drying of more concentrated solutions were larger (1.3 ?m). This trend in drug crystal size was in agreement with the dissolution behavior of the tablets prepared from these products. Conclusion CLSM is a useful technique to determine the particle size in a powder mixture. Furthermore, CLSM can be used to determine the drug crystal size over a broad size distribution. A limitation of the method is that the drug should be autofluorescent.

K. A. Sjollema

2010-01-01T23:59:59.000Z

443

Resonant Auger Decay of Molecules in Intense X-Ray Laser Fields: Light-Induced Strong Nonadiabatic Effects  

Science Conference Proceedings (OSTI)

The resonant Auger process is studied in intense x-ray laser fields. It is shown that the dressing of the initial and decaying states by the field leads to coupled complex potential surfaces which, even for diatomic molecules, possess intersections at which the nonadiabatic couplings are singular. HCl is studied as an explicit showcase example. The exact results differ qualitatively from those without rotations. A wealth of nonadiabatic phenomena is expected in decay processes in intense x-ray fields.

Cederbaum, Lorenz S.; Chiang, Ying-Chih; Demekhin, Philipp V. [Theoretische Chemie, Universitaet Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany); Moiseyev, Nimrod [Schulich Faculty of Chemistry and Minerva Center, Technion--Israel Institute of Technology, Haifa 32000 (Israel)

2011-03-25T23:59:59.000Z

444

ELECTRON IRRADIATION OF CARBON DISULFIDE-OXYGEN ICES: TOWARD THE FORMATION OF SULFUR-BEARING MOLECULES IN INTERSTELLAR ICES  

Science Conference Proceedings (OSTI)

The formation of sulfur-bearing molecules in interstellar ices was investigated during the irradiation of carbon disulfide (CS{sub 2})-oxygen (O{sub 2}) ices with energetic electrons at 12 K. The irradiation-induced chemical processing of these ices was monitored online and in situ via Fourier transform infrared spectroscopy to probe the newly formed products quantitatively. The sulfur-bearing molecules produced during the irradiation were sulfur dioxide (SO{sub 2}), sulfur trioxide (SO{sub 3}), and carbonyl sulfide (OCS). Formations of carbon dioxide (CO{sub 2}), carbon monoxide (CO), and ozone (O{sub 3}) were observed as well. To fit the temporal evolution of the newly formed products and to elucidate the underlying reaction pathways, kinetic reaction schemes were developed and numerical sets of rate constants were derived. Our studies suggest that carbon disulfide (CS{sub 2}) can be easily transformed to carbonyl sulfide (OCS) via reactions with suprathermal atomic oxygen (O), which can be released from oxygen-containing precursors such as water (H{sub 2}O), carbon dioxide (CO{sub 2}), and/or methanol (CH{sub 3}OH) upon interaction with ionizing radiation. This investigation corroborates that carbonyl sulfide (OCS) and sulfur dioxide (SO{sub 2}) are the dominant sulfur-bearing molecules in interstellar ices.

Maity, Surajit; Kaiser, Ralf I. [Department of Chemistry, University of Hawai'i at Manoa, Honolulu, HI 96822 (United States)

2013-08-20T23:59:59.000Z

445

Spectroscopic investigations of small-molecule interactions on metal oxide surfaces. Final report, September 1, 1978-December 31, 1981  

DOE Green Energy (OSTI)

Angle integrated and angle resolved ultraviolet photoelectron spectroscopy (UPS and ARPES) and high resolution electron energy loss spectroscopy (HREELS) have been performed on the low index single crystal surfaces of zinc oxide. Study of CO/ZnO shows that the mode of binding is dominated by 5sigma donation from the carbon end of the molecule to the unsaturated surface zinc ion with little ..pi.. backbonding to the CO2..pi..* orbital. This electronic structure is verified by a HREELS study. The geometry of CO binding is consistent with LEED studies where no symmetry changing reconstructions are observed to occur, and where the CO molecule forms an approximately linear Zn-C-O surface complex along the coordinatively unsaturated directions of the surface zinc ions. Implications of these studies to the mechanism of methanol synthesis is described. These UPS studies have also provided insight into the bonding interaction between small molecules such as NH/sub 3/ and CO/sub 2/ (as well as H/sub 2/O, C/sub 2/H/sub 4/, CH/sub 3/OH, H/sub 2/S and CH/sub 3/SH) and the ZnO single crystal surfaces.

Solomon, E. I.; McFeely, F. R.

1982-06-28T23:59:59.000Z

446

Crossed molecular beams study of O({sup 1}D) reactions with H{sub 2} molecules  

DOE Green Energy (OSTI)

Reaction dynamics of O({sup 1}D) atoms with H{sub 2} molecules was reinvestigated using the crossed molecular beams technique with pulsed beams. The O({sup 1}D) beam was generated by photodissociating O{sub 3} molecules at 248 nm. Time-of-flight spectra and the laboratory angular distribution of the OH products were measured. The derived OH product center-of-mass flux-velocity contour diagram shows more backward scattered intensity with respect to the O({sup 1}D) beam. In contrast to previous studies which show that the insertion mechanism is the dominant process, our results indicate that the contribution from the collinear approach of the O({sup 1}D) atom to the H{sub 2} molecule on the first excited state potential energy surface is significant and the energy barrier for the collinear approach is therefore minimal. Despite the increased time resolution in this experiment, no vibrational structure in the OH product time-of-flight spectra was resolved. This is in agreement with LIF studies, which have shown that the rotational distributions of the OH products in all vibrational states are broad and highly inverted.

Miau, T.T.

1995-05-01T23:59:59.000Z

447

Angular and energy distribution of fragment ions in dissociative double photoionization of acetylene molecules at 39 eV  

SciTech Connect

The two-body dissociation reactions of the dication, C{sub 2}H{sub 2}{sup 2+}, produced by 39.0 eV double photoionization of acetylene molecules, have been studied by coupling photoelectron-photoion-photoion coincidence and ion imaging techniques. The results provide the kinetic energy and angular distributions of product ions. The analysis of the results indicates that the dissociation leading to C{sub 2}H{sup +}+H{sup +} products occurs through a metastable dication with a lifetime of 108 {+-} 22 ns, and a kinetic energy release (KER) distribution exhibiting a maximum at {approx}4.3 eV with a full width at half maximum (FWHM) of about 60%. The reaction leading to CH{sub 2}{sup +}+C{sup +} occurs in a time shorter than the typical rotational period of the acetylene molecules (of the order of 10{sup -12} s). The KER distribution of product ions for this reaction, exhibits a maximum at {approx}4.5 eV with a FWHM of about 28%. The symmetric dissociation, leading to CH{sup +} + CH{sup +}, exhibits a KER distribution with a maximum at {approx}5.2 eV with a FWHM of 44%. For the first two reactions the angular distributions of ion products also indicate that the double photoionization of acetylene occurs when the neutral molecule is mainly oriented perpendicularly to the light polarization vector.

Alagia, M. [IOM CNR Laboratorio TASC, I-34012 Trieste (Italy); Callegari, C.; Richter, R. [Sincrotrone Trieste, Area Science Park, 34149 Basovizza, Trieste (Italy); Candori, P.; Falcinelli, S.; Vecchiocattivi, F. [Dipartimento di Ingegneria Civile ed Ambientale, 06125 Perugia (Italy); Pirani, F. [Dipartimento di Chimica dell'Universita di Perugia, 06123 Perugia (Italy); Stranges, S. [IOM CNR Laboratorio TASC, I-34012 Trieste (Italy); Dipartimento di Chimica, Universita di Roma ''La Sapienza'', 00185 Roma (Italy)

2012-05-28T23:59:59.000Z

448

Developing new optical imaging techniques for single particle and molecule tracking in live cells  

SciTech Connect

Differential interference contrast (DIC) microscopy is a far-field as well as wide-field optical imaging technique. Since it is non-invasive and requires no sample staining, DIC microscopy is suitable for tracking the motion of target molecules in live cells without interfering their functions. In addition, high numerical aperture objectives and condensers can be used in DIC microscopy. The depth of focus of DIC is shallow, which gives DIC much better optical sectioning ability than those of phase contrast and dark field microscopies. In this work, DIC was utilized to study dynamic biological processes including endocytosis and intracellular transport in live cells. The suitability of DIC microscopy for single particle tracking in live cells was first demonstrated by using DIC to monitor the entire endocytosis process of one mesoporous silica nanoparticle (MSN) into a live mammalian cell. By taking advantage of the optical sectioning ability of DIC, we recorded the depth profile of the MSN during the endocytosis process. The shape change around the nanoparticle due to the formation of a vesicle was also captured. DIC microscopy was further modified that the sample can be illuminated and imaged at two wavelengths simultaneously. By using the new technique, noble metal nanoparticles with different shapes and sizes were selectively imaged. Among all the examined metal nanoparticles, gold nanoparticles in rod shapes were found to be especially useful. Due to their anisotropic optical properties, gold nanorods showed as diffraction-limited spots with disproportionate bright and dark parts that are strongly dependent on their orientation in the 3D space. Gold nanorods were developed as orientation nanoprobes and were successfully used to report the self-rotation of gliding microtubules on kinesin coated substrates. Gold nanorods were further used to study the rotational motions of cargoes during the endocytosis and intracellular transport processes in live mammalian cells. New rotational information was obtained: (1) during endocytosis, cargoes lost their rotation freedom at the late stage of internalization; (2) cargoes performed train-like motion when they were transported along the microtubule network by motor proteins inside live cells; (3) During the pause stage of fast axonal transport, cargoes were still bound to the microtubule tracks by motor proteins. Total internal reflection fluorescence microscopy (TIRFM) is another non-invasive and far-field optical imaging technique. Because of its near-field illumination mechanism, TIRFM has better axial resolution than epi-fluorescence microscopy and confocal microscopy. In this work, an auto-calibrated, prism type, angle-scanning TIRFM instrument was built. The incident angle can range from subcritical angles to nearly 90{sup o}, with an angle interval less than 0.2{sup o}. The angle precision of the new instrument was demonstrated through the finding of the surface plasmon resonance (SPR) angle of metal film coated glass slide. The new instrument improved significantly the precision in determining the axial position. As a result, the best obtained axial resolution was {approx} 8 nm, which is better than current existing instruments similar in function. The instrument was further modified to function as a pseudo TIRF microscope. The illumination depth can be controlled by changing the incident angle of the excitation laser beam or adjusting the horizontal position of the illumination laser spot on the prism top surface. With the new technique, i.e., variable-illumination-depth pseudo TIRF microscopy, the whole cell body from bottom to top was scanned.

Sun, Wei

2010-12-15T23:59:59.000Z

449

Adherence to Scheduled Sessions in a Randomized Field Trial of Case Management: The Criminal Justice–Drug Abuse Treatment Studies Transitional Case Management Study  

E-Print Network (OSTI)

Alcohol Research, University of Kentucky, Lexington, KY, USAAlcohol Studies; University of Kentucky, Center on Drug and

2009-01-01T23:59:59.000Z

450

Ab initio studies of electron and positron scattering from non-linear molecules. Final report, 1 July 1989-30 September 1992  

SciTech Connect

During a period of three years, several important developments and calculations were made on the electron-molecule scattering. The authors presented rotationally elastic, inelastic and summed cross sections for electron scattering with several polyatomic molecules (CH4, SiH4, GeH4, H2O, H2S and NH3) in a highly sophisticated close-coupling non-empirical theory. Exchange effects were included exactly, while polarization corrections were considered approximately but without involving any fitting parameter. Results were compared with measurements where such data were available. No previous theoretical investigation is available on these molecules in such detail and energy range.

Weatherford, C.A.

1995-03-01T23:59:59.000Z

451

Food and drug reward: overlapping circuits in human obesity and addiction  

Science Conference Proceedings (OSTI)

Both drug addiction and obesity can be defined as disorders in which the saliency value of one type of reward (drugs and food, respectively) becomes abnormally enhanced relative to, and at the expense of others. This model is consistent with the fact that both drugs and food have powerful reinforcing effects - partly mediated by dopamine increases in the limbic system - that, under certain circumstances or in vulnerable individuals, could overwhelm the brain's homeostatic control mechanisms. Such parallels have generated significant interest in understanding the shared vulnerabilities and trajectories between addiction and obesity. Now, brain imaging discoveries have started to uncover common features between these two conditions and to delineate some of the overlapping brain circuits whose dysfunctions may explain stereotypic and related behavioral deficits in human subjects. These results suggest that both obese and drug addicted individuals suffer from impairments in dopaminergic pathways that regulate neuronal systems associated not only with reward sensitivity and incentive motivation, but also with conditioning (memory/learning), impulse control (behavioral inhibition), stress reactivity and interoceptive awareness. Here, we integrate findings predominantly derived from positron emission tomography that investigate the role of dopamine in drug addiction and in obesity and propose an updated working model to help identify treatment strategies that may benefit both of these conditions.

Volkow N. D.; Wang G.; Volkow, N.D.; Wang, G.-J.; Fowler, J.S.; Tomasi, D.; Baler, R.

2012-12-01T23:59:59.000Z

452

Discovery and structural characterization of a small molecule 14-3-3 protein-protein interaction inhibitor  

SciTech Connect

The 14-3-3 family of phosphoserine/threonine-recognition proteins engage multiple nodes in signaling networks that control diverse physiological and pathophysiological functions and have emerged as promising therapeutic targets for such diseases as cancer and neurodegenerative disorders. Thus, small molecule modulators of 14-3-3 are much needed agents for chemical biology investigations and therapeutic development. To analyze 14-3-3 function and modulate its activity, we conducted a chemical screen and identified 4-[(2Z)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]benzoate as a 14-3-3 inhibitor, which we termed FOBISIN (FOurteen-three-three BInding Small molecule INhibitor) 101. FOBISIN101 effectively blocked the binding of 14-3-3 with Raf-1 and proline-rich AKT substrate, 40 kD{sub a} and neutralized the ability of 14-3-3 to activate exoenzyme S ADP-ribosyltransferase. To provide a mechanistic basis for 14-3-3 inhibition, the crystal structure of 14-3-3{zeta} in complex with FOBISIN101 was solved. Unexpectedly, the double bond linking the pyridoxal-phosphate and benzoate moieties was reduced by X-rays to create a covalent linkage of the pyridoxal-phosphate moiety to lysine 120 in the binding groove of 14-3-3, leading to persistent 14-3-3 inactivation. We suggest that FOBISIN101-like molecules could be developed as an entirely unique class of 14-3-3 inhibitors, which may serve as radiation-triggered therapeutic agents for the treatment of 14-3-3-mediated diseases, such as cancer.

Zhao, Jing; Du, Yuhong; Horton, John R.; Upadhyay, Anup K.; Lou, Bin; Bai, Yan; Zhang, Xing; Du, Lupei; Li, Minyong; Wang, Binghe; Zhang, Lixin; Barbieri, Joseph T.; Khuri, Fadlo R.; Cheng, Xiaodong; Fu, Haian (Emory-MED); (GSU); (MCW); (Chinese Aca. Sci.)

2013-02-14T23:59:59.000Z

453

Charge-dipole acceleration of polar gas molecules towards charged nanoparticles: involvement in powerful charge-induced catalysis of heterophase chemical reactions and ball lightning phenomenon  

Science Conference Proceedings (OSTI)

In humid air, the substantial charge-dipole attraction and electrostatic acceleration of surrounding water vapour molecules towards charged combustible nanoparticles cause intense electrostatic hydration and preferential oxidation of these nanoparticles ...

Oleg Meshcheryakov

2010-01-01T23:59:59.000Z

454

Description and procedures for synchrotron radiation, small molecule, single crystal crystallography of plutonium complexes at ALS beamline 11.3.1  

E-Print Network (OSTI)

70A prior to transfer to the ALS. The capillary fits snuglyCrystallography of Plutonium Complexes at ALS Beamline11.3.1 (ALS and College of Chemistry Small Molecule

Gorden, A.E.V.; Raymond, K.N.; Shuh, D.K.

2008-01-01T23:59:59.000Z

455

Layered double hydroxides as supports for intercalation and sustained release of antihypertensive drugs  

SciTech Connect

Zn/Al layered double hydroxides (LDHs) were intercalated with the anionic antihypertensive drugs Enalpril, Lisinopril, Captopril and Ramipril by using coprecipitation or ion-exchange technique. TG-MS analyses suggested that the thermal stability of Ena{sup -}, Lis{sup -} (arranged with monolayer, resulted from X-ray diffraction (XRD) and Fourier transform infrared spectra (FT-IR) analysis was enhanced much more than Cap{sup -} and Ram{sup -} (arranged with bilayer). The release studies show that the release rate of all samples markedly decreased in both pH 4.25 and 7.45. However, the release time of Ena{sup -}, Lis{sup -} were much longer compared with Cap{sup -}, Ram{sup -} in both pH 4.25 and 7.45, it is possible that the intercalated guests, arranged with monolayer in the interlayer, show lesser repulsive force and strong affinity with the LDH layers. And the release data followed both the Higuchi-square-root law and the first-order equation well. Based on the analysis of batch release, intercalated structural models as well as the TG-DTA results, we conclude that for drug-LDH, stronger the affinity between intercalated anions and the layers is, better the thermal property and the stability to the acid attack of drug-LDH, and the intercalated anions are easier apt to monolayer arrangement within the interlayer, were presented. - Graphical abstract: A series of antihypertensive drugs including Enalpril, Lisinopril, Captopril and Ramipril were intercalated into Zn/Al-NO{sub 3}-LDHs successfully by coprecipitation or ion-exchange technique. We focus on the structure, thermal property and low/controlled release property of as-synthesized drug-LDH composite intended for the possibility of applying these LDH-antihypertensive nanohybrids in drug delivery and controlled release systems.

Xia Shengjie [College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Ni Zheming [College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)], E-mail: jchx@zjut.edu.cn; Xu Qian; Hu Baoxiang; Hu Jun [College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)

2008-10-15T23:59:59.000Z

456

Enhancement of the predicted drug hepatotoxicity in gel entrapped hepatocytes within polysulfone-g-poly (ethylene glycol) modified hollow fiber  

Science Conference Proceedings (OSTI)

Collagen gel-based 3D cultures of hepatocytes have been proposed for evaluation of drug hepatotoxicity because of their more reliability than traditional monolayer culture. The collagen gel entrapment of hepatocytes in hollow fibers has been proven to well reflect the drug hepatotoxicity in vivo but was limited by adsorption of hydrophobic drugs onto hollow fibers. This study aimed to investigate the impact of hollow fibers on hepatocyte performance and drug hepatotoxicity. Polysulfone-g-poly (ethylene glycol) (PSf-g-PEG) hollow fiber was fabricated and applied for the first time to suppress the drug adsorption. Then, the impact of hollow fibers was evaluated by detecting the hepatotoxicity of eight selected drugs to gel entrapped hepatocytes within PSf and PSf-g-PEG hollow fibers, or without hollow fibers. The hepatocytes in PSf-g-PEG hollow fiber showed the highest sensitivity to drug hepatotoxicity, while those in PSf hollow fiber and cylindrical gel without hollow fiber underestimated the hepatotoxicity due to either drug adsorption or low hepatic functions. Therefore, the 3D culture of gel entrapped hepatocytes within PSf-g-PEG hollow fiber would be a promising tool for investigation of drug hepatotoxicity in vitro.

Shen Chong [Department of Chemical and Biochemical Engineering, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Zhang Guoliang [Institute of Biological and Environmental Engineering, Zhejiang University of Technology, Zhejiang 310012 (China); Meng Qin, E-mail: mengq@zju.edu.c [Department of Chemical and Biochemical Engineering, Zhejiang University, Hangzhou, Zhejiang 310027 (China)

2010-12-01T23:59:59.000Z

457

The role of multiparticle correlations and Cooper pairing in the formation of molecules in an ultracold gas of Fermi atoms with a negative scattering length  

Science Conference Proceedings (OSTI)

The influence of multiparticle correlation effects and Cooper pairing in an ultracold Fermi gas with a negative scattering length on the formation rate of molecules is investigated. Cooper pairing is shown to cause the formation rate of molecules to increase, as distinct from the influence of Bose-Einstein condensation in a Bose gas on this rate. This trend is retained in the entire range of temperatures below the critical one.

Babichenko, V. S., E-mail: vsbabichenko@hotmail.com; Kagan, Yu. [National Research Centre Kurchatov Institute (Russian Federation)

2012-11-15T23:59:59.000Z

458

IN-SITU MAGIC ANGLE SPINNING NMR INVESTIGATIONS ON CATALYTIC CONVERSION OF BIOGENIC MOLECULES IN THE PRESENCE OF AQUEOUS WATER  

SciTech Connect

The catalyzed conversion of biomass to hydrocarbon energy carriers requires a cascade of reactions that deconstruct and reduce the polymeric, highly oxofunctionalized biomass material. While lignin is the most intractable component of lignocellulose, its conversion to useful products is key in this catalytic chemistry, because the carbon in lignin is the most reduced one in lignocellulose. This chemistry faces steep challenges, as most of the reactions have to be performed in an aqueous environment under conditions that are highly corrosive towards catalysts. The anticipated scale of the transformations demands that the complex catalysts involved be highly efficient, stable, regenerable, and economically viable catalysts. Currently, none of the known heterogeneous solid catalysts meets these requirements. In order to develop new catalysts satisfying these requirements, a fundamental understanding of the active centers, reaction intermediates and reaction dynamics/kinetics associated with the multi-step conversion of biomass/biomass components, or biomass related polar molecules, i.e., the precursor molecules to fuels, on multifunctional catalytic surfaces is critically needed.

Hu, Mary Y.; Feng, Ju; Camaioni, Donald M.; Turcu, Romulus VF; Peden, Charles HF; Lercher, Johannes A.; Hu, Jian Z.

2012-09-01T23:59:59.000Z

459

An aspartate and a water molecule mediate efficient acid-base catalysis in a tailored antibody pocket  

DOE Green Energy (OSTI)

Design of catalysts featuring multiple functional groups is a desirable, yet formidable goal. Antibody 13G5, which accelerates the cleavage of unactivated benzisoxazoles, is one of few artificial enzymes that harness an acid and a base to achieve efficient proton transfer. X-ray structures of the Fab-hapten complexes of wild-type 13G5 and active-site variants now afford detailed insights into its mechanism. The parent antibody preorganizes Asp{sup H35} and Glu{sup L34} to abstract a proton from substrate and to orient a water molecule for leaving group stabilization, respectively. Remodeling the environment of the hydrogen bond donor with a compensatory network of ordered waters, as seen in the Glu{sup L34} to alanine mutant, leads to an impressive 10{sup 9}-fold rate acceleration over the nonenzymatic reaction with acetate, illustrating the utility of buried water molecules in bifunctional catalysis. Generalization of these design principles may aid in creation of catalysts for other important chemical transformations.

Debler, Erik W.; Müller, Roger; Hilvert, Donald; Wilson, Ian A.; (Scripps); (ETH Zurich)

2009-12-01T23:59:59.000Z

460

Resonant Auger decay of the core-excited C{sup *}O molecule in intense x-ray laser fields  

SciTech Connect

The dynamics of the resonant Auger (RA) process of the core-excited C*O(1s{sup -1}{pi}*,v{sub r}=0) molecule in an intense x-ray laser field is studied theoretically. The theoretical approach includes the analog of the conical intersections of the complex potential energy surfaces of the ground and 'dressed' resonant states due to intense x-ray pulses, taking into account the decay of the resonance and the direct photoionization of the ground state, both populating the same final ionic states coherently, as well as the direct photoionization of the resonance state itself. The light-induced nonadiabatic effect of the analog of the conical intersections of the resulting complex potential energy surfaces gives rise to strong coupling between the electronic, vibrational, and rotational degrees of freedom of the diatomic CO molecule. The interplay of the direct photoionization of the ground state and of the decay of the resonance increases dramatically with the field intensity. The coherent population of a final ionic state via both the direct photoionization and the resonant Auger decay channels induces strong interference effects with distinct patterns in the RA electron spectra. The individual impact of these physical processes on the total electron yield and on the CO{sup +}(A {sup 2}{Pi}) electron spectrum are demonstrated.

Demekhin, Philipp V.; Chiang, Ying-Chih; Cederbaum, Lorenz S. [Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)

2011-09-15T23:59:59.000Z

Note: This page contains sample records for the topic "antifungal drug molecules" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


461

Computer simulation of ventricular fibrillation and of defibrillating electric shocks. Effects of antiarrhythmic drugs  

Science Conference Proceedings (OSTI)

We present computer simulations of the propagation of the depolarizing wave through the ventricular wall based on the Huygens' construction method. We simulate different self-sustained conduction troubles related to fibrillation. We calculate the critical ... Keywords: Computer simulations of ventricular fibrillation, antiarrhythmic drugs, electric defibrillating shocks

Pierre Auger; Alain Bardou; Alain Coulombe; Marie-Claude Govaere; Luc Rochette; Jean-Pierre Schreiber; Dominique Von Euw; Michel Chesnais

1990-12-01T23:59:59.000Z

462

Self-assembled, aptamer-tethered DNA nanotrains for targeted transport of molecular drugs  

E-Print Network (OSTI)

Self-assembled, aptamer-tethered DNA nanotrains for targeted transport of molecular drugs in cancer Center for Chemistry and Molecular Medicine, Hunan University, Changsha 410082, China; b Department University, Chongqing 400715, China; and e Department of Pathology and Laboratory Medicine, Shands Cancer

Tan, Weihong

463

A Sampling Plan of HIV Drug Resistance Early Warning Indicators in China  

Science Conference Proceedings (OSTI)

In this paper, a sampling plan of HIV drug resistance early warning indicators (EWI-HIVDR) in China is discussed, for a limited discrete population. The relative error standard of the accuracy control is established, and the formula of the sample size ... Keywords: HIV/AIDS, EWI-HIVDR, Limited discrete population, Accuracy control

Gang Liu; Litao Han

2009-03-01T23:59:59.000Z

464

Developing a drug library for smart pumps in a pediatric intensive care unit  

Science Conference Proceedings (OSTI)

Background: The most serious medication errors occur during intravenous administration. The potential consequences are more serious the more critical and younger the patient. Smart pumps can help to prevent infusion-related programming errors, thanks ... Keywords: Drug library, Intravenous administration, Pediatric critical care, Smart pumps

Silvia Manrique-Rodríguez; Amelia Sánchez-Galindo; Cecilia M. Fernández-Llamazares; Jesús López-Herce; Isabel García-López; Ángel Carrillo-Álvarez; María Sanjuro-Sáez

2012-03-01T23:59:59.000Z

465

The amphiphilic self-assembling peptide EAK16-I as a potential hydrophobic drug carrier  

Science Conference Proceedings (OSTI)

It is crucial for hydrophobic drugs to be dissolved and stabilized by carriers in aqueous systems and then to be delivered into target cells. An amphiphilic self-assembling peptide EAK16-I (Ac-AEAKAEAKAEAKAEAK-NH2) is reported here to be able to stabilize ...

Jing Wang; Fushan Tang; Feng Li; Juan Lin; Yinghui Zhang; Linfang Du; Xiaojun Zhao

2008-01-01T23:59:59.000Z

466

Protein encapsulated magnetic carriers for micro/nanoscale drug delivery systems.  

SciTech Connect

Novel methods for drug delivery may be based on nanotechnology using non-invasive magnetic guidance of drug loaded magnetic carriers to the targeted site and thereafter released by external ultrasound energy. The key building block of this system is to successfully synthesize biodegradable, magnetic drug carriers. Magnetic carriers using poly(D,L-lactide-co-glycolide) (PLGA) or poly(lactic acid)-poly(ethylene glycol) (PLA-PEG) as matrix materials were loaded with bovine serum albumin (BSA) by a double-emulsion technique. BSA-loaded magnetic microspheres were characterized for size, morphology, surface charge, and magnetization. The BSA encapsulation efficiency was determined by recovering albumin from the microspheres using dimethyl sulfoxide and 0.05N NaOH/0.5% SDS then quantifying with the Micro-BCA protein assay. BSA release profiles were also determined by the Micro-BCA protein assay. The microspheres had drug encapsulation efficiencies up to 90% depending on synthesis parameters. Particles were spherical with a smooth or porous surface having a size range less than 5 {mu}m. The surface charge (expressed as zeta potential) was near neutral, optimal for prolonged intravascular survival. The magnetization of these BSA loaded magnetic carriers was 2 to 6 emu/g, depending on the specific magnetic materials used during synthesis.

Xie, Y.; Kaminski, M. D.; Mertz, C. J.; Finck, M. R.; Guy, S. G.; Chen, H.; Rosengart, A. J.; Chemical Engineering; Univ. of Chicago, Pritzker School of Medicine

2005-01-01T23:59:59.000Z

467

MS/NMR: A Structure-Based Approach for Discovering Protein Ligands and for Drug Design  

E-Print Network (OSTI)

MS/NMR: A Structure-Based Approach for Discovering Protein Ligands and for Drug Design by Coupling of size exclusion gel chromatography, mass spectrometry, and NMR to identify bound complexes are then individually assayed by chemical shift perturbations in a 2D 1H-15N HSQC NMR spectrum to verify specific

Powers, Robert

468

Investigations of the potential functions of weakly bound diatomic molecules and laser-assisted excitive Penning ionization  

Science Conference Proceedings (OSTI)

Three variations on the Dunham series expansion function of the potential of a diatomic molecule are compared. The differences among these expansions lie in the choice of the expansion variable, lambda. The functional form of these variables are lambda/sub s/ = l-r/sub e//r for the Simon-Parr-Finlan version, lambda/sub T/ - 1-(r/sub e//r)/sup p/ for that of Thakkar, and lambda/sub H/ = 1-exp(-rho(r/r/su