Sample records for antifungal drug molecules

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogenIT |Hot SpringsemployedImagerImaging Antifungal

  2. Suppressive Drug Interactions between Antifungals Marjon G.J. de Vos1 and Tobias Bollenbach1,*

    E-Print Network [OSTI]

    Bulyk, Martha L.

    Suppressive Drug Interactions between Antifungals Marjon G.J. de Vos1 and Tobias Bollenbach1,* 1IST a systematic study of drug interactions be- tween antifungal compounds. Suppressive drug interactions occur. When two drugs are combined, they may interact synergistically or antago- nistically; for synergistic

  3. Antifungal polypeptides

    DOE Patents [OSTI]

    Altier, Daniel J. (Waukee, IA); Ellanskaya, Irina (Kyiv, UA); Ellanskaya, legal representative, Natalia (Kyiv, UA); Gilliam, Jacob T. (Norwalk, IA); Hunter-Cevera, Jennie (Elliott City, MD); Presnail, James K. (Avondale, PA); Schepers, Eric (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA)

    2009-09-15T23:59:59.000Z

    The invention relates to antifungal compositions and methods for protecting a plant from a fungal pathogen. Compositions including antifungal polypeptides isolated from a fungal fermentation broth are provided.

  4. Imaging Antifungal Drug Molecules in Action using Soft X-Ray...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogenIT |Hot SpringsemployedImager Spots and

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogenIT |Hot SpringsemployedImager

  13. Therapeutic platforms based on gold nanoparticles and their covalent conjugates with drug molecules

    E-Print Network [OSTI]

    Zubarev, Eugene

    online 18 May 2012 Keywords: Gold Nanoparticles Nucleic acids Drug delivery Covalent attachment Ligand functionalization, this review will focus on nanoparticle conjugates for gene therapy, antibacterial, and anticancerTherapeutic platforms based on gold nanoparticles and their covalent conjugates with drug molecules

  14. Antifungal polypeptides

    DOE Patents [OSTI]

    Altier, Daniel J. (Waukee, IA); Dahlbacka, Glen (Oakland, CA); Ellanskaya, legal representative, Natalia (Kyiv, IL); Herrmann, Rafael (Wilmington, DE); Hunter-Cevera, Jennie (Elliott City, MD); McCutchen, Billy F. (Clive, IA); Presnail, James K. (Avondale, PA); Rice, Janet A. (Wilmington, DE); Schepers, Eric (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA); Ellanskaya, deceased, Irina (Kyiv, IL)

    2007-12-11T23:59:59.000Z

    Compositions and methods for protecting a plant from a pathogen, particularly a fungal pathogen, are provided. Compositions include novel amino acid sequences, and variants and fragments thereof, for antipathogenic polypeptides that were isolated from microbial fermentation broths. Nucleic acid molecules comprising nucleotide sequences that encode the antipathogenic polypeptides of the invention are also provided. A method for inducing pathogen resistance in a plant using the nucleotide sequences disclosed herein is further provided. The method comprises introducing into a plant an expression cassette comprising a promoter operably linked to a nucleotide sequence that encodes an antipathogenic polypeptide of the invention. Compositions comprising an antipathogenic polypeptide or a transformed microorganism comprising a nucleic acid of the invention in combination with a carrier and methods of using these compositions to protect a plant from a pathogen are further provided. Transformed plants, plant cells, seeds, and microorganisms comprising a nucleotide sequence that encodes an antipathogenic polypeptide of the invention, or variant or fragment thereof, are also disclosed.

  15. Antifungal polypeptides

    DOE Patents [OSTI]

    Altier, Daniel J. (Waukee, IA); Dahlbacka, Glen (Oakland, CA); Elleskaya, Irina (Kyiv, UA); Ellanskaya, legal representative; Natalia (Kyiv, UA); Herrmann, Rafael (Wilmington, DE); Hunter-Cevera, Jennie (Elliott City, MD); McCutchen, Billy F. (College Station, IA); Presnail, James K. (Avondale, PA); Rice, Janet A. (Wilmington, DE); Schepers, Eric (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA)

    2010-08-10T23:59:59.000Z

    Compositions and methods for protecting a plant from a pathogen, particularly a fungal pathogen, are provided. Compositions include novel amino acid sequences, and variants and fragments thereof, for antipathogenic polypeptides that were isolated from microbial fermentation broths. Nucleic acid molecules comprising nucleotide sequences that encode the antipathogenic polypeptides of the invention are also provided. A method for inducing pathogen resistance in a plant using the nucleotide sequences disclosed herein is further provided. The method comprises introducing into a plant an expression cassette comprising a promoter operably linked to a nucleotide sequence that encodes an antipathogenic polypeptide of the invention. Compositions comprising an antipathogenic polypeptide or a transformed microorganism comprising a nucleic acid of the invention in combination with a carrier and methods of using these compositions to protect a plant from a pathogen are further provided. Transformed plants, plant cells, seeds, and microorganisms comprising a nucleotide sequence that encodes an antipathogenic polypeptide of the invention, or variant or fragment thereof, are also disclosed.

  16. Antifungal polypeptides

    DOE Patents [OSTI]

    Altier, Daniel J. (Waukee, IA); Dahlbacka, Glen (Oakland, CA); Elleskaya, Irina (Kyiv, UA); Ellanskaya, legal representative, Natalia (Kyiv, UA); Herrmann, Rafael (Wilmington, DE); Hunter-Cevera, Jennie (Elliott City, MD); McCutchen, Billy F. (College Station, IA); Presnail, James K. (Avondale, PA); Rice, Janet A. (Wilmington, DE); Schepers, Eric (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA)

    2011-04-12T23:59:59.000Z

    Compositions and methods for protecting a plant from a pathogen, particularly a fungal pathogen, are provided. Compositions include novel amino acid sequences, and variants and fragments thereof, for antipathogenic polypeptides that were isolated from microbial fermentation broths. Nucleic acid molecules comprising nucleotide sequences that encode the antipathogenic polypeptides of the invention are also provided. A method for inducing pathogen resistance in a plant using the nucleotide sequences disclosed herein is further provided. The method comprises introducing into a plant an expression cassette comprising a promoter operably linked to a nucleotide sequence that encodes an antipathogenic polypeptide of the invention. Compositions comprising an antipathogenic polypeptide or a transformed microorganism comprising a nucleic acid of the invention in combination with a carrier and methods of using these compositions to protect a plant from a pathogen are further provided. Transformed plants, plant cells, seeds, and microorganisms comprising a nucleotide sequence that encodes an antipathogenic polypeptide of the invention, or variant or fragment thereof, are also disclosed.

  17. Antifungal polypeptides

    DOE Patents [OSTI]

    Altier, Daniel J. (Granger, IA); Dahlbacka, Glen (Oakland, CA); Ellanskaya, Irina (Kyiv, UA); Ellanskaya, legal representative, Natalia (Kyiv, UA); Herrmann, Rafael (Wilmington, DE); Hunter-Cevera, Jennie (Elliott City, MD); McCutchen, Billy F. (College Station, TX); Presnail, James K. (Avondale, PA); Rice, Janet A. (Wilmington, DE); Schepers, Eric (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA)

    2012-04-03T23:59:59.000Z

    Compositions and methods for protecting a plant from a pathogen, particularly a fungal pathogen, are provided. Compositions include novel amino acid sequences, and variants and fragments thereof, for antipathogenic polypeptides that were isolated from microbial fermentation broths. Nucleic acid molecules comprising nucleotide sequences that encode the antipathogenic polypeptides of the invention are also provided. A method for inducing pathogen resistance in a plant using the nucleotide sequences disclosed herein is further provided. The method comprises introducing into a plant an expression cassette comprising a promoter operably linked to a nucleotide sequence that encodes an antipathogenic polypeptide of the invention. Compositions comprising an antipathogenic polypeptide or a transformed microorganism comprising a nucleic acid of the invention in combination with a carrier and methods of using these compositions to protect a plant from a pathogen are further provided. Transformed plants, plant cells, seeds, and microorganisms comprising a nucleotide sequence that encodes an antipathogenic polypeptide of the invention, or variant or fragment thereof, are also disclosed.

  18. Electrically Triggered Release of a Small Molecule Drug from a Polyelectrolyte Multilayer Coating

    E-Print Network [OSTI]

    Schmidt, Daniel J.

    Electrically triggered drug delivery represents an attractive option for actively and remotely controlling the release of a therapeutic from an implantable device (e.g., a pharmacy-on-a-chip). Here we report the fabrication ...

  19. Leakage and slow allostery limit performance of single drug-sensing aptazyme molecules based

    E-Print Network [OSTI]

    Walter, Nils G.

    strategy, we monitored by single molecule fluorescence resonance energy transfer (FRET) and 2-aminopurine (AP) fluorescence the global conformational dynamics and local base (un)stacking, respectively of the aptazyme. In addition, site-specific AP labeling shows that rapid local theophylline binding to the aptamer

  20. Extracting physical chemistry from mechanics: a new approach to investigate DNA interactions with drugs and proteins in single molecule experiments

    E-Print Network [OSTI]

    Rocha, M S

    2015-01-01T23:59:59.000Z

    In this review we focus on the idea of establishing connections between the mechanical properties of DNAligand complexes and the physical chemistry of DNA-ligand interactions. This type of connection is interesting because it opens the possibility of performing a robust characterization of such interactions by using only one experimental technique: single molecule stretching. Furthermore, it also opens new possibilities in comparing results obtained by very different approaches, in special when comparing single molecule techniques to ensemble-averaging techniques. We start the manuscript reviewing important concepts of the DNA mechanics, from the basic mechanical properties to the Worm-Like Chain model. Next we review the basic concepts of the physical chemistry of DNA-ligand interactions, revisiting the most important models used to analyze the binding data and discussing their binding isotherms. Then, we discuss the basic features of the single molecule techniques most used to stretch the DNA-ligand complex...

  1. Drug delivery Sustained Drug Release from Non-eroding Nanoporous

    E-Print Network [OSTI]

    Sridhar, Srinivas

    drug, doxorubicin (Dox), from different non-eroding nanopor- ous coatings. Detailed studies of drug, in the case of small molecules such as Dox, enzymes would not interfere with the drug and hence the elution

  2. antifungal susceptibility test: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    antifungal susceptibility test First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Antifungal Testing and...

  3. drug discovery drug discovery

    E-Print Network [OSTI]

    drug discovery at Purdue #12;drug discovery 2 #12;drug discovery 3 Introduction The drug discovery and innovative drug candidates to treat chronic and acute illnesses. Our researchers also continue to be invested in various approaches to drug discovery, which include understanding of drug targets for future drug

  4. Molecule nanoweaver

    DOE Patents [OSTI]

    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

    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.

  5. Chemoinformatics in drug development

    E-Print Network [OSTI]

    2012-05-01T23:59:59.000Z

    ORAL PRESENTATION Open Access Chemoinformatics in drug development Colin R Groom From 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany. 6-8 November 2011 It would be unimaginable to prosecute a drug discovery program... to the contributions that can be made as a candidate molecule progresses towards becoming part of a drug substance. This presentation will highlight the opportunities for the application of chemoinformatics techniques to the area of pharmaceutical materials science, a...

  6. Atmospheric pressure cold plasma as an antifungal therapy

    SciTech Connect (OSTI)

    Sun Peng; Wu Haiyan [College of Engineering, Peking University, Beijing 100871 (China); Sun Yi; Liu Wei; Li Ruoyu [Department of Dermatology and Venereology, Peking Univ. 1st Hospital and Research Center for Medical Mycology, Peking Univ., Beijing 100034 (China); Zhu Weidong; Lopez, Jose L. [Department of Applied Science and Technology and Center for Microplasma Science and Technology, Saint Peter's College, Jersey City, New Jersey 07306 (United States); Zhang Jue; Fang Jing [College of Engineering, Peking University, Beijing 100871 (China); Academy for Advanced Interdisciplinary Studies, Peking University, Beijing 100871 (China)

    2011-01-10T23:59:59.000Z

    A microhollow cathode based, direct-current, atmospheric pressure, He/O{sub 2} (2%) cold plasma microjet was used to inactive antifungal resistants Candida albicans, Candida krusei, and Candida glabrata in air and in water. Effective inactivation (>90%) was achieved in 10 min in air and 1 min in water. Antifungal susceptibility tests showed drastic reduction of the minimum inhibitory concentration after plasma treatment. The inactivation was attributed to the reactive oxygen species generated in plasma or in water. Hydroxyl and singlet molecular oxygen radicals were detected in plasma-water system by electron spin resonance spectroscopy. This approach proposed a promising clinical dermatology therapy.

  7. A resorbable polymeric microreservoir device for controlled release drug delivery

    E-Print Network [OSTI]

    Grayson, Amy Catherine Richards, 1975-

    2003-01-01T23:59:59.000Z

    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 ...

  8. X-ray characterization of solid small molecule organic materials

    SciTech Connect (OSTI)

    Billinge, Simon; Shankland, Kenneth; Shankland, Norman; Florence, Alastair

    2014-06-10T23:59:59.000Z

    The present invention provides, inter alia, methods of characterizing a small molecule organic material, e.g., a drug or a drug product. This method includes subjecting the solid small molecule organic material to x-ray total scattering analysis at a short wavelength, collecting data generated thereby, and mathematically transforming the data to provide a refined set of data.

  9. E-Print Network 3.0 - anti-fungal drug design Sample Search Results

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pg. 1: Eligible Expenses & Documentation Pg. 2: Over-The-Counter Changes due to Health Care Reform Summary: Allergy & sinus medicines and products Feminine anti-fungalanti-itch...

  10. Protein-Based Nanomedicine Platforms for Drug Delivery

    SciTech Connect (OSTI)

    Ma Ham, Aihui; Tang, Zhiwen; Wu, Hong; Wang, Jun; Lin, Yuehe

    2009-08-03T23:59:59.000Z

    Drug delivery systems have been developed for many years, however some limitations still hurdle the pace of going to clinical phase, for example, poor biodistribution, drug molecule cytotoxicity, tissue damage, quick clearance from the circulation system, solubility and stability of drug molecules. To overcome the limitations of drug delivery, biomaterials have to be developed and applied to drug delivery to protect the drug molecules and to enhance the drugs efficacy. Protein-based nanomedicine platforms for drug delivery are platforms comprised of naturally self-assembled protein subunits of the same protein or a combination of proteins making up a complete system. They are ideal for drug delivery platforms due to their biocompatibility and biodegradability coupled with low toxicity. A variety of proteins have been used and characterized for drug delivery systems including the ferritin/apoferritin protein cage, plant derived viral capsids, the small Heat shock protein (sHsp) cage, albumin, soy and whey protein, collagen, and gelatin. There are many different types and shapes that have been prepared to deliver drug molecules using protein-based platforms including the various protein cages, microspheres, nanoparticles, hydrogels, films, minirods and minipellets. There are over 30 therapeutic compounds that have been investigated with protein-based drug delivery platforms for the potential treatment of various cancers, infectious diseases, chronic diseases, autoimmune diseases. In protein-based drug delivery platforms, protein cage is the most newly developed biomaterials for drug delivery and therapeutic applications. Their uniform sizes, multifunctions, and biodegradability push them to the frontier for drug delivery. In this review, the recent strategic development of drug delivery has been discussed with a special emphasis upon the polymer based, especially protein-based nanomedicine platforms for drug delivery. The advantages and disadvantages are also discussed for each type of protein based drug delivery system.

  11. The status of molecules

    SciTech Connect (OSTI)

    Barnes, T. [Oak Ridge National Lab., TN (United States)]:[Tennessee Univ., Knoxville, TN (United States). Dept. of Physics and Astronomy

    1994-10-01T23:59:59.000Z

    This report summarizes the experimental and theoretical status of hadronic molecules, which are weakly-bound states of two or more hadrons. We begin with a brief history of the subject and discuss a few good candidates, and then abstract some signatures for molecules which may be of interest in the classification of possible molecule states. Next we argue that a more general understanding of 2 {yields} 2 hadron-hadron scattering amplitudes will be crucial for molecule searches, and discuss some of our recent work in this area. We conclude with a discussion of a few more recent molecule candidates (notably the f{sub o}(1710)) which are not well established as molecules but satisfy some of the expected signatures.

  12. Drug delivery Combinatorial Drug Conjugation Enables Nanoparticle

    E-Print Network [OSTI]

    Zhang, Liangfang

    Drug delivery Combinatorial Drug Conjugation Enables Nanoparticle Dual-Drug Delivery Santosh Aryal, Che-Ming Jack Hu, and Liangfang Zhang* A new approach to loading multiple drugs onto the same drug through hydrolyzable linkers to form drug conjugates, is reported. In contrast to loading individual types

  13. Nucleic acids encoding antifungal polypeptides and uses thereof

    DOE Patents [OSTI]

    Altier, Daniel J. (Granger, IA); Ellanskaya, I. A. (Kyiv, UA); Gilliam, Jacob T. (Norwalk, IA); Hunter-Cevera, Jennie (Elliott City, MD); Presnail, James K (Avondale, PA); Schepers, Eric (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA)

    2010-11-02T23:59:59.000Z

    Compositions and methods for protecting a plant from a pathogen, particularly a fungal pathogen, are provided. Compositions include an amino acid sequence, and variants and fragments thereof, for an antipathogenic polypeptide that was isolated from a fungal fermentation broth. Nucleic acid molecules that encode the antipathogenic polypeptides of the invention, and antipathogenic domains thereof, are also provided. A method for inducing pathogen resistance in a plant using the nucleotide sequences disclosed herein is further provided. The method comprises introducing into a plant an expression cassette comprising a promoter operably linked to a nucleotide sequence that encodes an antipathogenic polypeptide of the invention. Compositions comprising an antipathogenic polypeptide or a transformed microorganism comprising a nucleic acid of the invention in combination with a carrier and methods of using these compositions to protect a plant from a pathogen are further provided. Transformed plants, plant cells, seeds, and microorganisms comprising a nucleotide sequence that encodes an antipathogenic polypeptide of the invention are also disclosed.

  14. Optothermal Molecule Trap

    E-Print Network [OSTI]

    Duhr, S; Duhr, Stefan; Braun, Dieter

    2006-01-01T23:59:59.000Z

    Thermophoresis moves molecules along temperature gradients, typically from hot to cold. We superpose fluid flow with thermophoretic molecule flow under well defined microfluidic conditions, imaged by fluorescence microscopy. DNA is trapped and accumulated 16-fold in regions where both flows move in opposite directions. Strong 800-fold accumulation is expected, however with slow trapping kinetics. The experiment is equally described by a three-dimensional and one-dimensional analytical model. As an application, we show how a radially converging temperature field confines short DNA into a 10 um small spot.

  15. Molecule Nanoweaver Improves Drug Delivery and Treatment Efficacy - Energy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHighandSWPA / SPRA /Ml'. WilliamEnergyMolecularMolecular-FrameInnovation

  16. Cooperative Nanoparticles for Tumor Detection and Photothermally Triggered Drug Delivery

    E-Print Network [OSTI]

    Bhatia, Sangeeta

    Cooperative Nanoparticles for Tumor Detection and Photothermally Triggered Drug Delivery By Ji nanoparticles and drug molecules can be co- encapsulated in liposomes to simultaneously perform multiple and luminescent porous silicon nanoparticles to overcome such problems,[5,6] although these more complicated

  17. Heterocyclic small molecule peptidomimetics

    E-Print Network [OSTI]

    Liu, Jing

    2009-05-15T23:59:59.000Z

    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...

  18. Counterion Effects on Nano-confined Metal-Drug-DNA Complexes

    E-Print Network [OSTI]

    Nupur Biswas; Sreeja Chakraborty; Alokmay Datta; Munna Sarkar; Mrinmay K. Mukhopadhyay; Mrinal K. Bera; Hideki Seto

    2014-04-05T23:59:59.000Z

    We have explored morphology of DNA molecules bound with Cu-complexes of piroxicam molecules, a non-steroidal anti-inflammatory drug (NSAID), under one-dimensional confinement of thin films and have studied the effect of counterions present in a buffer. X-ray reflectivity at and away from the Cu K absorption edge and atomic force microscopy studies reveal that confinement segregates the drug molecules preferentially in a top layer of the DNA film, and counterions enhance this segregation.

  19. Single-Molecule FISH Single-Molecule RNA FISH

    E-Print Network [OSTI]

    Walter, Nils G.

    changes as small as $0.3 nm in individual molecules (or pairs of molecules) within a heterogeneous intermolecular interactions to macromolecular folding and catalysis. Although smFRET has only been technically

  20. 29Counting Atoms in a Molecule The complex molecule Propanal

    E-Print Network [OSTI]

    29Counting Atoms in a Molecule The complex molecule Propanal was discovered in a dense interstellar is the ratio of carbon atoms to hydrogen atoms in propanal? Problem 4 - If the mass of a hydrogen atom of a propanal molecule in AMUs? Problem 5 - What is the complete chemical formula for propanal? C3 H __ O

  1. Cool Magnetic Molecules

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power Administration would likeConstitution AndControllingCool Magnetic Molecules Cool Magnetic

  2. Nanometer Resolution Imaging by SIngle Molecule Switching. |...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nanometer Resolution Imaging by SIngle Molecule Switching. Nanometer Resolution Imaging by SIngle Molecule Switching. Abstract: The fluorescence intensity of single molecules can...

  3. Drug Overdose Deaths, Hospitalizations,

    E-Print Network [OSTI]

    MacAdam, Keith

    Drug Overdose Deaths, Hospitalizations, and Emergency Department Visits in Kentucky, 2000 - 2012 #12; Kentucky Injury Preven on and Research Center Drug Overdose Deaths, Hospitaliza ons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Drug overdose deaths, 20002012

  4. Drug Retention Times

    SciTech Connect (OSTI)

    Center for Human Reliability Studies

    2007-05-01T23:59:59.000Z

    The purpose of this monograph is to provide information on drug retention times in the human body. The information provided is based on plausible illegal drug use activities that might be engaged in by a recreational drug user

  5. Drug Retention Times

    SciTech Connect (OSTI)

    Center for Human Reliability Studies

    2007-05-01T23:59:59.000Z

    The purpose of this monograph is to provide information on drug retention times in the human body. The information provided is based on plausible illegal drug use activities that might be engaged in by a recreational drug user.

  6. Vibrational energy transfer in ultracold molecule - molecule collisions

    E-Print Network [OSTI]

    Goulven Qumner; Naduvalath Balakrishnan; Roman V. Krems

    2008-01-15T23:59:59.000Z

    We present a rigorous study of vibrational relaxation in p-H2 + p-H2 collisions at cold and ultracold temperatures and identify an efficient mechanism of ro-vibrational energy transfer. If the colliding molecules are in different rotational and vibrational levels, the internal energy may be transferred between the molecules through an extremely state-selective process involving simultaneous conservation of internal energy and total rotational angular momentum. The same transition in collisions of distinguishable molecules corresponds to the rotational energy transfer from one vibrational state of the colliding molecules to another.

  7. Molecules in the Spotlight

    SciTech Connect (OSTI)

    Cryan, James

    2010-01-26T23:59:59.000Z

    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.

  8. Photonic Molecules and Spectral Engineering

    E-Print Network [OSTI]

    Boriskina, Svetlana V.

    2010-01-01T23:59:59.000Z

    This chapter reviews the fundamental optical properties and applications of photonic molecules (PMs) photonic structures formed by electromagnetic coupling of two or more optical microcavities (photonic atoms). Controllable ...

  9. Oral Drug Absorption

    E-Print Network [OSTI]

    Yamashita, Shinji

    2006-10-26T23:59:59.000Z

    properties ? membrane permeability ? metabolic stability ? enzyme inhibition or induction ? protein binding ? transporter affinity ?. Chemical Optimization DDS technology 4 Strategy of Drug Delivery Absorption Distribution Metabolism Excretion Improve of drug... absorption absorption enhancement controlled releasecontrolled release new administration route Drug targeting to the tissue to the cell to the organelle Dr. Shinji Yamashita (Setsunan University) Issue: Oral Drug Absorption Dr. Valentino J. Stella...

  10. Antifungal polypeptides

    DOE Patents [OSTI]

    Altier, Daniel J. (Granger, IA); Crane, Virginia C. (Des Moines, IA); Ellanskaya, Irina (Kyiv, UA); Ellanskaya, legal representative, Natalia (Kyiv, UA); Gilliam, Jacob T. (Norwalk, IA); Hunter-Cevera, Jennie (Elliott City, MD); Presnail, James K. (Avondale, PA); Schepers, Eric J. (Port Deposit, MD); Simmons, Carl R. (Des Moines, IA); Torok, Tamas (Richmond, CA); Yalpani, Nasser (Johnston, IA)

    2009-10-06T23:59:59.000Z

    The invention relates to compositions including amino acid sequences isolated from fungal fermentation broths and methods for protecting a plant from a pathogen, particularly a fungal pathogen.

  11. Synthesis of controlled release drug device with supercritical CO2 and co-solvent

    E-Print Network [OSTI]

    Bush, Joshua R.

    2007-04-25T23:59:59.000Z

    for prolonged periods. Made from biodegradable and bioerodable polymers, unwanted side effects and the need of return trips for treatment diminish. However, a usable device must be free of organic solvents normally used to dissolve large drug molecules. Many...

  12. Systems level characterizations of single and combination drug mechanisms of action in vitro and in vivo

    E-Print Network [OSTI]

    Pritchard, Justin (Justin Robert)

    2012-01-01T23:59:59.000Z

    Small molecule characterization is a critical limiting step in cancer drug development. At the present time, high throughput screens of natural products and combinatorial synthesis libraries generate more pharmaceutical ...

  13. Controlling molecules with lasers and lasers with molecules

    E-Print Network [OSTI]

    Taylor, Jason Matthew, 1977-

    2007-01-01T23:59:59.000Z

    I investigate quantum control of spin in molecules using shaped ultrafast lasers and the dynamics of those lasers when their cavities are modified to include programmable molecular masks. The ability to control quantum ...

  14. Adolescent drug abuse - Awareness & prevention

    E-Print Network [OSTI]

    Chakravarthy, Bharath; Shah, Shyam; Lotfipour, Shahram

    2013-01-01T23:59:59.000Z

    and the risk of illicit drug use: the Adverse Childhoodalcohol, tobacco and other drug use. Int Rev Psychiatry.therapy for adolescent drug abuse. J Clin Child Psychol.

  15. Molecular biomechanics of collagen molecules

    E-Print Network [OSTI]

    Chang, Shu-Wei

    Collagenous tissues, made of collagen molecules, such as tendon and bone, are intriguing materials that have the ability to respond to mechanical forces by altering their structures from the molecular level up, and convert ...

  16. REVIEWS Drug Discovery Today Volume 12, Numbers 1/2 January 2007 Drug-target identification in Drosophila

    E-Print Network [OSTI]

    Perrimon, Norbert

    the combination of RNAi and small-molecule HTS can lead to effective identification of targets in drug discovery studies over the years has relied on the ease of growing this organism and the powerful genetic tools such as the insulin, epidermal growth factor, transforming growth factor b, Wnt, Hedgehog, JAK/STAT and Notch pathways

  17. 1Fractions and Chemistry Because molecules and

    E-Print Network [OSTI]

    1Fractions and Chemistry Because molecules and atoms come in 'integer' packages, the ratios of gasoline (ethane) are combined with 7 molecules of oxygen you get 4 molecules of carbon dioxide and 6;1 Answer Key Problem 1 - What makes your car go: When 2 molecules of gasoline (ethane) are combined with 7

  18. Single molecule fluorescence (the basics)

    E-Print Network [OSTI]

    Ritort, Felix

    "on" excitation Inter-system crossing #12;Broad separation: In-vitro approach - useful in Molecular ­ Molecular freedom of motion ­ Enzymatic activity ­ Reaction kinetics ­ Conformational dynamics · Microscopy ·is surrounded by 109 other molecules in 1 µm3 volume needs photon counting ! minimize excitation

  19. Nanoparticle drug delivery enhances the cytotoxicity of hydrophobichydrophilic drug conjugates

    E-Print Network [OSTI]

    Zhang, Liangfang

    Nanoparticle drug delivery enhances the cytotoxicity of hydrophobichydrophilic drug conjugates, Accepted 4th October 2011 DOI: 10.1039/c1jm13834k We report a drug conjugation approach to concurrently load both hydrophobic and hydrophilic drugs into the same drug delivery nanocarrier in a precisely

  20. Fixed drug eruption caused by the Japanese herbal drug kakkonto

    E-Print Network [OSTI]

    Furuichi, Megumi; Hara, Hiroshi; Asano, Yukie; Makino, Teruhiko; Shimizu, Tadamichi

    2010-01-01T23:59:59.000Z

    Topical provocation of fixed drug eruption. Br J Dermatol.neglected offender for fixed drug eruptions. Eur J Dermatoloral and non-oral herbal drugs may cause FDE. References 1.

  1. Drug Use and Drug Policy in a Prohibition Regime

    E-Print Network [OSTI]

    MacCoun, Robert; Martin, Karin D.

    2008-01-01T23:59:59.000Z

    Prisoners (prior to offense), Drug-related Emergency RoomVisits, 2007 DAWN All illicit drugs Marijuana Cocaine Crack2/4/2008 - 41 Other Sentence Drug Sentence Federal Prisoners

  2. Adolescent drug abuse - Awareness & prevention

    E-Print Network [OSTI]

    Chakravarthy, Bharath; Shah, Shyam; Lotfipour, Shahram

    2013-01-01T23:59:59.000Z

    alcohol, tobacco and other drug use. Int Rev Psychiatry.therapy for adolescent drug abuse. J Clin Child Psychol.outcomes in an indicated drug prevention program for high-

  3. Anticoagulation Drug Therapy: A Review

    E-Print Network [OSTI]

    Harter, Katherine; Levine, Michael; Henderson, Sean O.

    2015-01-01T23:59:59.000Z

    et al. Anticoagulation Drug Therapy: A Review 15. NishijimaRandomized antiplatelet drugs. In: Goodman & Gilmans The2008;24:2757-65. Cardiovasc Drugs. 2006;6:265-85. 34. Nordt

  4. The encapsulation of hydrophobic drugs in Pluronic F127 micelles: the effects of drug hydrophobicity, solution temperature and pH

    E-Print Network [OSTI]

    Rajib Basak; Ranjini Bandyopadhyay

    2014-06-27T23:59:59.000Z

    Three drugs, Ibuprofen, Aspirin and Erythromycin, are encapsulated in spherical Pluronic F127 micelles. The shapes and the size distributions of the micelles in dilute, aqueous solutions, with and without drugs, are ascertained using cryo- Scanning Electron Microscopy and Dynamic Light Scattering (DLS) experiments, respectively. Uptake of drugs above a threshold concentration is seen to reduce the critical micellization temperature of the solution. The mean hydrodynamic radii and polydispersities of the micelles are found to increase with decrease in temperature and in the presence of drug molecules. The hydration of the micellar core at lower temperatures is verified using fluorescence measurements. Increasing solution pH leads to the ionization of the drugs incorporated in the micellar cores. This causes rupture of the micelles and release of the drugs into the solution at the highest solution pH value of 11.36 investigated here and is studied using DLS and fluorescence spectrocopy.

  5. Imaging Oxygen Molecules Up Close | EMSL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Imaging Oxygen Molecules Up Close Imaging Oxygen Molecules Up Close Released: March 20, 2011 ARRA-enabled upgrades enhance research capabilities STM images of the same TiO2(110)...

  6. Pharmacokinetic drivers of toxicity for basic molecules: Strategy to lower pKa results in decreased tissue exposure and toxicity for a small molecule Met inhibitor

    SciTech Connect (OSTI)

    Diaz, Dolores, E-mail: diaz.dolores@gene.com [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Ford, Kevin A. [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Hartley, Dylan P. [Array Biopharma, Boulder, CO (United States)] [Array Biopharma, Boulder, CO (United States); Harstad, Eric B.; Cain, Gary R.; Achilles-Poon, Kirsten; Nguyen, Trung [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Peng, Jing; Zheng, Zhong; Merchant, Mark [Translation Oncology, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Translation Oncology, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Sutherlin, Daniel P. [Medicinal Chemistry, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Medicinal Chemistry, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Gaudino, John J.; Kaus, Robert [Array Biopharma, Boulder, CO (United States)] [Array Biopharma, Boulder, CO (United States); Lewin-Koh, Sock C. [Biostatistics, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Biostatistics, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Choo, Edna F.; Liederer, Bianca M. [Drug Metabolism and Pharmacokinetics, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Drug Metabolism and Pharmacokinetics, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States); Dambach, Donna M. [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)] [Safety Assessment, Genentech Inc., 1 DNA Way, South San Francisco, CA 94080 (United States)

    2013-01-01T23:59:59.000Z

    Several toxicities are clearly driven by free drug concentrations in plasma, such as toxicities related to on-target exaggerated pharmacology or off-target pharmacological activity associated with receptors, enzymes or ion channels. However, there are examples in which organ toxicities appear to correlate better with total drug concentrations in the target tissues, rather than with free drug concentrations in plasma. Here we present a case study in which a small molecule Met inhibitor, GEN-203, with significant liver and bone marrow toxicity in preclinical species was modified with the intention of increasing the safety margin. GEN-203 is a lipophilic weak base as demonstrated by its physicochemical and structural properties: high LogD (distribution coefficient) (4.3) and high measured pKa (7.45) due to the basic amine (N-ethyl-3-fluoro-4-aminopiperidine). The physicochemical properties of GEN-203 were hypothesized to drive the high distribution of this compound to tissues as evidenced by a moderately-high volume of distribution (Vd > 3 l/kg) in mouse and subsequent toxicities of the compound. Specifically, the basicity of GEN-203 was decreased through addition of a second fluorine in the 3-position of the aminopiperidine to yield GEN-890 (N-ethyl-3,3-difluoro-4-aminopiperidine), which decreased the volume of distribution of the compound in mouse (Vd = 1.0 l/kg), decreased its tissue drug concentrations and led to decreased toxicity in mice. This strategy suggests that when toxicity is driven by tissue drug concentrations, optimization of the physicochemical parameters that drive tissue distribution can result in decreased drug concentrations in tissues, resulting in lower toxicity and improved safety margins. -- Highlights: ? Lower pKa for a small molecule: reduced tissue drug levels and toxicity. ? New analysis tools to assess electrostatic effects and ionization are presented. ? Chemical and PK drivers of toxicity can be leveraged to improve safety.

  7. Drug Discovery Today Volume 11, Numbers 19/20 October 2006 REVIEWS Is the oral route possible for peptide and

    E-Print Network [OSTI]

    Peppas, Nicholas A.

    small hydro- philic molecules that can fit in these spaces [7]. In the case of one of the most widely. Unlike conventional small molecular drugs, clinical development of these types of drug to be actively transported across the epithelial lining of the small intestine in membrane-bound vesicles after

  8. Drug Information Chart Notes Drug ad (intrinsic bias)

    E-Print Network [OSTI]

    Abolmaesumi, Purang

    Drug Information Chart Notes Drug ad (intrinsic bias) Trade name Different for each company Dosage Same or different? A drug in a different dosage can be used for a different therapy. Precautions Check for pregnancy A complete book on drugs in pregnancy and lactation in bibliography. (unbiased

  9. Chemical signatures and new drug targets for gametocytocidal drug

    E-Print Network [OSTI]

    Arnold, Jonathan

    Chemical signatures and new drug targets for gametocytocidal drug development Wei Sun1 *, Takeshi Q antimalarial drugs are not active against P. falciparum gametocytes, responsible for the spread of malaria screening 5,215 known drugs and compounds. All these compounds were active against three strains

  10. Intermittent Single-Molecule Interfacial Electron Transfer Dynamics...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Intermittent Single-Molecule Interfacial Electron Transfer Dynamics. Intermittent Single-Molecule Interfacial Electron Transfer Dynamics. Abstract: We report on single molecule...

  11. Structural and functional studies of a phosphatidic acid-binding antifungal plant defensin MtDef4: Identification of an RGFRRR motif governing fungal cell entry

    SciTech Connect (OSTI)

    Sagaram, Uma S.; El-Mounadi, Kaoutar; Buchko, Garry W.; Berg, Howard R.; Kaur, Jagdeep; Pandurangi, Raghoottama; Smith, Thomas J.; Shah, Dilip

    2013-12-04T23:59:59.000Z

    A highly conserved plant defensin MtDef4 potently inhibits the growth of a filamentous fungus Fusarium graminearum. MtDef4 is internalized by cells of F. graminearum. To determine its mechanism of fungal cell entry and antifungal action, NMR solution structure of MtDef4 has been determined. The analysis of its structure has revealed a positively charged patch on the surface of the protein consisting of arginine residues in its ?-core signature, a major determinant of the antifungal activity of MtDef4. Here, we report functional analysis of the RGFRRR motif of the ?-core signature of MtDef4. The replacement of RGFRRR to AAAARR or to RGFRAA not only abolishes fungal cell entry but also results in loss of the antifungal activity of MtDef4. MtDef4 binds strongly to phosphatidic acid (PA), a precursor for the biosynthesis of membrane phospholipids and a signaling lipid known to recruit cytosolic proteins to membranes. Mutations of RGFRRR which abolish fungal cell entry of MtDef4 also impair its binding to PA. Our results suggest that RGFRRR motif is a translocation signal for entry of MtDef4 into fungal cells and that this positively charged motif likely mediates interaction of this defensin with PA as part of its antifungal action.

  12. THREE-CLUSTER NUCLEAR MOLECULES

    E-Print Network [OSTI]

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

    2000-01-01T23:59:59.000Z

    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

  13. Probing Single-Molecule Protein Conformational Dynamics. | EMSL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Single-Molecule Protein Conformational Dynamics. Probing Single-Molecule Protein Conformational Dynamics. Abstract: Protein conformational fluctuations and dynamics, often...

  14. Essays on Drug Use and Crime

    E-Print Network [OSTI]

    Deza, Monica

    2012-01-01T23:59:59.000Z

    Prinz. A. , 1997, Do European drugs policies mater? Economicruin? Sequences of initiation to drugs and crime in Britain.and P. Grimes, 2001, Adolescent Drug Use and Educational

  15. Single-Molecule Studies Supramolecular Chemistry at the Single-Molecule

    E-Print Network [OSTI]

    Bielefeld, Universitt

    Single-Molecule Studies Supramolecular Chemistry at the Single-Molecule Level** Rainer Eckel, Robert Ros, Bjrn Decker, Jochen Mattay,* and Dario Anselmetti* In supramolecular chemistry[1 design, specificity, and molecular switching opens up the development of new molecular materials

  16. The effect of multiply reflected molecules in free molecule flow over a general body

    E-Print Network [OSTI]

    Powell, Gordon Lee

    1993-01-01T23:59:59.000Z

    A method was devised and calculations were performed to determine the effects of reflected molecules on the aerodynamic force and moment coefficients for a body in free molecule flow. A procedure was developed for determining the velocity...

  17. The effect of multiply reflected molecules in free molecule flow over a general body

    E-Print Network [OSTI]

    Powell, Gordon Lee

    1993-01-01T23:59:59.000Z

    A method was devised and calculations were performed to determine the effects of reflected molecules on the aerodynamic force and moment coefficients for a body in free molecule flow. A procedure was developed for determining the velocity...

  18. Attachment of second harmonic-active moiety to molecules for detection of molecules at interfaces

    DOE Patents [OSTI]

    Salafsky, Joshua S.; Eisenthal, Kenneth B.

    2005-10-11T23:59:59.000Z

    This invention provides methods of detecting molecules at an interface, which comprise labeling the molecules with a second harmonic-active moiety and detecting the labeled molecules at the interface using a surface selective technique. The invention also provides methods for detecting a molecule in a medium and for determining the orientation of a molecular species within a planar surface using a second harmonic-active moiety and a surface selective technique.

  19. Time-Resolved SAXS/WAXS Study of the Phase Behavior and Microstructural Evolution of Drug/PEG Solid Dispersions

    SciTech Connect (OSTI)

    Zhu, Qing; Harris, Michael T.; Taylor, Lynne S. (Purdue)

    2013-03-07T23:59:59.000Z

    Simultaneous small-angle X-ray scattering/wide-angle X-ray scattering (SAXS/WAXS) was employed to elucidate the physical state and location of various small molecule drugs blended with polyethylene glycol (PEG), as well as the time dependent microstructural evolution of the systems. Samples were prepared by comelting physical mixtures of the drug and PEG, followed by solidification at 25 C. The model drugs selected encompassed a wide variety of physicochemical properties in terms of crystallization tendency and potential for interaction with PEG. It was observed that compounds which crystallized rapidly and had weak interactions with PEG tended to be excluded from the interlamellar region of the PEG matrix. In contrast, drugs which had favorable interactions with PEG were incorporated into the interlamellar regions of the polymer up until the point at which the drug crystallized whereby phase separation occurred. These factors are likely to impact the effectiveness of drug/PEG systems as drug delivery systems.

  20. Near-field single molecule spectroscopy

    SciTech Connect (OSTI)

    Xie, X.S.; Dunn, R.C.

    1995-02-01T23:59:59.000Z

    The high spatial resolution and sensitivity of near-field fluorescence microscopy allows one to study spectroscopic and dynamical properties of individual molecules at room temperature. Time-resolved experiments which probe the dynamical behavior of single molecules are discussed. Ground rules for applying near-field spectroscopy and the effect of the aluminum coated near-field probe on spectroscopic measurements are presented.

  1. Electron Correlation Effects in Molecules Krishnan Raghavachari*

    E-Print Network [OSTI]

    Anderson, James B.

    Technologies, Murray Hill, New Jersey 07974 James B. Anderson* Department of Chemistry, The PennsylVania State for the accurate treatment of the structures and energies of molecules. In this review, we give brief and somewhat of the structures and energies of molecules from first principles has long been a primary goal of quantum chemistry

  2. Susanta Kumar Sarkar Single Molecule Biophysics Laboratory

    E-Print Network [OSTI]

    Susanta Kumar Sarkar Single Molecule Biophysics Laboratory Department of Physics 1523 Illinois. 1994 ­ 1995 National Scholarship. Government of India. PUBLICATIONS 1. Susanta K. Sarkar, Ambika Bumb/711702 (2012). 2. Susanta K. Sarkar, Ambika Bumb, Maria Mills, and Keir C. Neuman. Single-Molecule Fluorescence

  3. Decision-making under uncertainty in drug development1 Sana Farnoud2

    E-Print Network [OSTI]

    Boyer, Edmond

    . After passing a series of tests, the drug is certified for commercialization, guaranteeing its safety. In a full 50% of lately stopped projects, failure is due to lack of efficacy, 30% to lack of safety and 20 of knowledge about the safety, efficacy and quality of the molecule during the first phases of the project

  4. Soft-Template-Synthesized Mesoporous Carbon for Oral Drug Delivery

    SciTech Connect (OSTI)

    Saha, Dipendu [ORNL] [ORNL; Warren, Kaitlyn E [ORNL] [ORNL; Naskar, Amit K [ORNL] [ORNL

    2014-01-01T23:59:59.000Z

    Template-synthesized mesoporous carbons were successfully used in in vitro investigations of controlled delivery of three model drugs, captopril, furosemide, and ranitidine hydrochloride. Captopril and furosemide exhibited desorption kinetics over 30 40 h, and ranitidine HCl had a complete release time of 5 10 h. As evident from the slow release kinetics, we contend that our mesoporous carbon is an improved drug-delivery medium compared to state-of-the-art porous silica-based substrates. The mesoporous carbons, synthesized from phloroglucinol and lignin, a synthetic and a sustainable precursor, respectively, exhibit BET surface area of 200 400 m2 g-1 and pore volume of 0.2 0.6 cm3 g-1. The phloroglucinol-based carbon has narrower pore widths and higher pore volume than the lignin-derived counterpart and maintains a longer release time. Numerical modeling of the release kinetics data reveals that the diffusivities of all the drugs from lignin-based carbon media are of equivalent magnitude (10-22 to 10-24 m2 s-1). However, a tailored reduction of pore width in the sorbent reduces the diffusivity of smaller drug molecules (captopril) by an order of magnitude. Thus, engineered pore morphology in our synthesized carbon sorbent, along with its potential to tailor the chemistry of its interaction with sorbet, can be exploited for optimal delivery system of a preferred drug within its therapeutic level and below the level of toxicity.

  5. Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities

    SciTech Connect (OSTI)

    Xiong, Pingping [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an 710069 (China); Li, Jie [Key Laboratory of Resource Biology and Biotechnology in Western China (Ministry of Education), Shaanxi Provincial Key Laboratory of Biotechnology, Xi'an 710069 (China); Bu, Huaiyu, E-mail: 7213792@qq.com [Key Laboratory of Resource Biology and Biotechnology in Western China (Ministry of Education), Shaanxi Provincial Key Laboratory of Biotechnology, Xi'an 710069 (China); Wei, Qing [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an 710069 (China); Zhang, Ruolin [Key Laboratory of Resource Biology and Biotechnology in Western China (Ministry of Education), Shaanxi Provincial Key Laboratory of Biotechnology, Xi'an 710069 (China); Chen, Sanping, E-mail: sanpingchen@126.com [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an 710069 (China)

    2014-07-01T23:59:59.000Z

    Reaction of Cu(II) with an asymmetric semi-rigid organic ligand 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid (HL), yielded five compounds, [Cu{sub 0.5}L]{sub n} (1), [Cu(HL){sub 2}Cl{sub 2}]{sub n} (2), [Cu(HL){sub 2}Cl{sub 2}(H{sub 2}O)] (3), [Cu(L){sub 2}(H{sub 2}O)]{sub n} (4) and [Cu(L)(phen)(HCO{sub 2})]{sub n} (5), which have been fully characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. As for compounds 1, 2 and 5, Cu(II) is bridged through HL, Cl{sup -}, and formic acid, respectively, featuring 1D chain-structure. In compound 3, Cu(II) with hexahedral coordination sphere is assembled through hydrogen-bonding into 3D supramolecular framework. In compound 4, 1D chain units CuOCuO are ligand-bridged into a 3D network. All compounds were tested on fungi (Fusarium graminearum, Altemaria solani, Macrophoma kawatsukai, Alternaria alternata and Colletotrichum gloeosporioides). Compound 1 exhibits a better antifungal effect compared to other compounds. An effect of structure on the antifungal activity has also been correlated. - Graphical abstract: Copper(II) compounds with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid, were prepared, structurally characterized and investigated for antifungal activity. - Highlights: The title compounds formed by thermodynamics and thermokinetics. The five compounds show higher inhibition percentage than reactants. The structure effect on the antifungal activity.

  6. Single Molecule Spectroscopy of Electron Transfer

    SciTech Connect (OSTI)

    Michael Holman; Ling Zang; Ruchuan Liu; David M. Adams

    2009-10-20T23:59:59.000Z

    The objectives of this research are threefold: (1) to develop methods for the study electron transfer processes at the single molecule level, (2) to develop a series of modifiable and structurally well defined molecular and nanoparticle systems suitable for detailed single molecule/particle and bulk spectroscopic investigation, (3) to relate experiment to theory in order to elucidate the dependence of electron transfer processes on molecular and electronic structure, coupling and reorganization energies. We have begun the systematic development of single molecule spectroscopy (SMS) of electron transfer and summaries of recent studies are shown. There is a tremendous need for experiments designed to probe the discrete electronic and molecular dynamic fluctuations of single molecules near electrodes and at nanoparticle surfaces. Single molecule spectroscopy (SMS) has emerged as a powerful method to measure properties of individual molecules which would normally be obscured in ensemble-averaged measurement. Fluctuations in the fluorescence time trajectories contain detailed molecular level statistical and dynamical information of the system. The full distribution of a molecular property is revealed in the stochastic fluctuations, giving information about the range of possible behaviors that lead to the ensemble average. In the case of electron transfer, this level of understanding is particularly important to the field of molecular and nanoscale electronics: from a device-design standpoint, understanding and controlling this picture of the overall range of possible behaviors will likely prove to be as important as designing ia the ideal behavior of any given molecule.

  7. Final Report: Cooling Molecules with Laser Light

    SciTech Connect (OSTI)

    Di Rosa, Michael D. [Los Alamos National Laboratory

    2012-05-08T23:59:59.000Z

    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.

  8. Adsorption of Atoms and Molecules Physisorption

    E-Print Network [OSTI]

    Glashausser, Charles

    Adsorption of Atoms and Molecules Physisorption Chemisorption Surface Bonding Kinetics of Adsorption/Diffusion/Desorption (Scattering Dynamics) #12;Outcomes of Collision Process Rebound (elastically or inelastically) Elastic Scattering Inelastic Scattering Accomodation (thermalizing) Adsorption E V(r) r

  9. Size adjustable separation of biologically active molecules

    E-Print Network [OSTI]

    Gutierrez, Mauricio R. (Mauricio Roberto)

    2004-01-01T23:59:59.000Z

    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 ...

  10. The Escape Rate of a Molecule

    E-Print Network [OSTI]

    Andreas Knauf; Markus Krapf

    2008-05-06T23:59:59.000Z

    We show existence and give an implicit formula for the escape rate of the n-centre problem of celestial mechanics for high energies. Furthermore we give precise computable estimates of this rate. This exponential decay rate plays an important role especially in semiclassical scattering theory of n-atomic molecules. Our result shows that the diameter of a molecule is measurable in a (classical) high-energy scattering experiment.

  11. Phases of Atom-Molecule Vortex Matter

    SciTech Connect (OSTI)

    Woo, S. J.; Bigelow, N. P. [Department of Physics and Astronomy, University of Rochester, Rochester, New York (United States); Park, Q-Han [Department of Physics, Korea University, Seoul (Korea, Republic of)

    2008-03-28T23:59:59.000Z

    We study ground state vortex configurations in a rotating atom-molecule Bose-Einstein condensate. It is found that the coherent coupling between the atomic and molecular condensates can render a pairing of atomic and molecular vortices into a composite structure that resembles a carbon dioxide molecule. Structural phase transitions of vortex lattices are also explored through different physical parameters including the rotational frequency of the system.

  12. Recovery of tritium from tritiated molecules

    DOE Patents [OSTI]

    Swansiger, W.A.

    1984-10-17T23:59:59.000Z

    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.

  13. Unwinding of circular helicoidal molecules versus size

    E-Print Network [OSTI]

    Marco Zoli

    2015-04-12T23:59:59.000Z

    The thermodynamical stability of a set of circular double helical molecules is analyzed by path integral techniques. The minicircles differ only in \\textit{i)} the radius and \\textit{ii)} the number of base pairs ($N$) arranged along the molecule axis. Instead, the rise distance is kept constant. For any molecule size, the computational method simulates a broad ensemble of possible helicoidal configurations while the partition function is a sum over the path trajectories describing the base pair fluctuational states. The stablest helical repeat of every minicircle is determined by free energy minimization. We find that, for molecules with $N$ larger than $100$, the helical repeat grows linearly with the size and the twist number is constant. On the other hand, by reducing the size below $100$ base pairs, the double helices sharply unwind and the twist number drops to one for $N=\\,20$. This is predicted as the minimum size for the existence of helicoidal molecules in the closed form. The helix unwinding appears as a strategy to release the bending stress associated to the circularization of the molecules.

  14. Sol-gel method for encapsulating molecules

    DOE Patents [OSTI]

    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

    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.

  15. informedRx Preferred Drug List -Effective July 1, 2012 Preferred Drug List

    E-Print Network [OSTI]

    Scharer, John E.

    informedRx Preferred Drug List - Effective July 1, 2012 Preferred Drug List Brand name drugs are listed in CAPITAL letters and generic drugs are listed in lowercase italics. Generic drugs are preferred, if available. If generic drugs are available and not listed on the formulary, but the brand name drug is

  16. Molecular simulations of the transport of molecules across the...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    simulations of the transport of molecules across the liquidvapor interface of water. Molecular simulations of the transport of molecules across the liquidvapor interface of...

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (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...

  18. Drug metabolizing enzymes activities versus genetic variances for drug of clinical pharmacogenomic relevance

    E-Print Network [OSTI]

    Wu, Alan HB

    2011-01-01T23:59:59.000Z

    this article as: Wu: Drug metabolizing enzyme activitiesgenetic variances for drug of clinical pharmacogenomicPROTEOMICS Open Access Drug metabolizing enzyme activities

  19. The reaction dynamics of alkali dimer molecules and electronically excited alkali atoms with simple molecules

    SciTech Connect (OSTI)

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

    1995-12-01T23:59:59.000Z

    This dissertation presents the results from the crossed molecular beam studies on the dynamics of bimolecular collisions in the gas phase. The primary subjects include the interactions of alkali dimer molecules with simple molecules, and the inelastic scattering of electronically excited alkali atoms with O{sub 2}. The reaction of the sodium dimers with oxygen molecules is described in Chapter 2. Two reaction pathways were observed for this four-center molecule-molecule reaction, i.e. the formations of NaO{sub 2} + Na and NaO + NaO. NaO{sub 2} products exhibit a very anisotropic angular distribution, indicating a direct spectator stripping mechanism for this reaction channel. The NaO formation follows the bond breaking of O{sub 2}, which is likely a result of a charge transfer from Na{sub 2} to the excited state orbital of O{sub 2}{sup {minus}}. The scattering of sodium dimers from ammonium and methanol produced novel molecules, NaNH{sub 3} and Na(CH{sub 3}OH), respectively. These experimental observations, as well as the discussions on the reaction dynamics and the chemical bonding within these molecules, will be presented in Chapter 3. The lower limits for the bond dissociation energies of these molecules are also obtained. Finally, Chapter 4 describes the energy transfer between oxygen molecules and electronically excited sodium atoms.

  20. Drug-drug similarity networks for anti-cancer drug discovery Case studies on Breast Cancer, Colorectal Cancer and Leukemia

    E-Print Network [OSTI]

    Zhou, Yaoqi

    Drug-drug similarity networks for anti-cancer drug discovery Case studies on Breast Cancer the decades, the medical industry has been challenged with the issue of producing drugs that would avoid sidetracking to other targets (off-targets) and keep away from harmful side effects (drug adverse reactions

  1. Microfabricated injectable drug delivery system

    DOE Patents [OSTI]

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

    2002-01-01T23:59:59.000Z

    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.

  2. Environment Assisted Quantum Transport in Organic Molecules

    E-Print Network [OSTI]

    Vattay, Gabor

    2015-01-01T23:59:59.000Z

    One of the new discoveries in quantum biology is the role of Environment Assisted Quantum Transport (ENAQT) in excitonic transport processes. In disordered quantum systems transport is most efficient when the environment just destroys quantum interferences responsible for localization, but the coupling does not drive the system to fully classical thermal diffusion yet. This poised realm between the pure quantum and the semi-classical domains has not been considered in other biological transport processes, such as charge transport through organic molecules. Binding in receptor-ligand complexes is assumed to be static as electrons are assumed to be not able to cross the ligand molecule. We show that ENAQT makes cross ligand transport possible and efficient between certain atoms opening the way for the reorganization of the charge distribution on the receptor when the ligand molecule docks. This new effect can potentially change our understanding how receptors work. We demonstrate room temperature ENAQT on the c...

  3. Condensations of single DNA molecules induced by heptaplatin and its chiral isomer

    SciTech Connect (OSTI)

    Zhang, Hong-Yan; Liu, Yu-Ru; Li, Wei; Li, Hui; Dou, Shuo-Xing; Xie, Ping; Wang, Wei-Chi; Wang, Peng-Ye, E-mail: pywang@aphy.iphy.ac.cn [Key Laboratory of Soft Matter Physics, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-08-15T23:59:59.000Z

    Heptaplatin is a third-generation platinum antitumor drug. It has a chiral isomer. We studied the interactions between the two isomers and DNA by using magnetic tweezers and atomic force microscopy (AFM) to investigate the effect of chiralities of the isomers on the interactions. We found that the extension curves and average condensation rates of DNA molecules incubated with heptaplatin were nearly the same as those incubated with its chiral isomer. In addition, the structures of DNA molecules incubated with heptaplatin were also similar to those incubated with its chiral isomer. These results indicate the difference in chirality of the two isomers does not induce different interactions of the isomers with DNA. Our study may facilitate the understanding of interactions of platinum complexes with DNA and the design of new antitumor platinum complexes.

  4. Cavity sideband cooling of trapped molecules

    SciTech Connect (OSTI)

    Kowalewski, Markus; Vivie-Riedle, Regina de [Department of Chemistry, Ludwig-Maximilian-Universitaet, D-81377 Munich (Germany); Morigi, Giovanna [Departament de Fisica, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Theoretische Physik, Universitaet des Saarlandes, D-66041 Saarbruecken (Germany); Pinkse, Pepijn W. H. [MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands)

    2011-09-15T23:59:59.000Z

    The efficiency of cavity sideband cooling of trapped molecules is theoretically investigated for the case in which the infrared transition between two rovibrational states is used as a cycling transition. The molecules are assumed to be trapped either by a radiofrequency or optical trapping potential, depending on whether they are charged or neutral, and confined inside a high-finesse optical resonator that enhances radiative emission into the cavity mode. Using realistic experimental parameters and COS as a representative molecular example, we show that in this setup, cooling to the trap ground state is feasible.

  5. Cold Light from Hot Atoms and Molecules

    SciTech Connect (OSTI)

    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

    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.

  6. Single-Molecule Imaging of DNAs with Sticky Ends at Water/Fused Silica Interface

    SciTech Connect (OSTI)

    Slavica Isailovic

    2005-12-17T23:59:59.000Z

    Total internal reflection fluorescence microscopy (TIRFM) was used to study intermolecular interactions of DNAs with unpaired (sticky) ends of different lengths at water/fused silica interface at the single-molecule level. Evanescent field residence time, linear velocity and adsorption/desorption frequency were measured in a microchannel for individual DNA molecules from T7, Lambda, and PSP3 phages at various pH values. The longest residence times and the highest adsorption/desorption frequencies at the constant flow at pH 5.5 were found for PSP3 DNA, followed by lower values for Lambda DNA, and the lowest values for T7 DNA. Since T7, Lambda, and PSP3 DNA molecules contain none, twelve and nineteen unpaired bases, respectively, it was concluded that the affinity of DNAs for the surface increases with the length of the sticky ends. This confirms that hydrophobic and hydrogen-bonding interactions between sticky ends and fused-silica surface are driving forces for DNA adsorption at the fused-silica surface. Described single-molecule methodology and results therein can be valuable for investigation of interactions in liquid chromatography, as well as for design of DNA hybridization sensors and drug delivery systems.

  7. antirheumatic drugs dmards: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Information Sciences Websites Summary: delivery of safe and cost- effective patient care1. The incidence of drug-drug interactions (DDIsExtracting Drug-Drug Interaction...

  8. antineoplastic drugs: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Information Sciences Websites Summary: delivery of safe and cost- effective patient care1. The incidence of drug-drug interactions (DDIsExtracting Drug-Drug Interaction...

  9. antineoplastic drugs chimio-radiotherapie: Topics by E-print...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Information Sciences Websites Summary: delivery of safe and cost- effective patient care1. The incidence of drug-drug interactions (DDIsExtracting Drug-Drug Interaction...

  10. Effect of Drug Loading and Laser Surface Melting on Drug Release Profile from Biodegradable Polymer

    E-Print Network [OSTI]

    Yao, Y. Lawrence

    Effect of Drug Loading and Laser Surface Melting on Drug Release Profile from Biodegradable Polymer(L-lactic acid) is promising in drug delivery applications because it allows for drug release in a controlled manner. In a polymer-based drug delivery system, drug release is controlled by polymer degradation

  11. Effect of Drug Loading and Laser Surface Melting on Drug Release Profile from Biodegradable Polymer

    E-Print Network [OSTI]

    Yao, Y. Lawrence

    1 Effect of Drug Loading and Laser Surface Melting on Drug Release Profile from Biodegradable The biodegradable polymer such as poly(L-lactic acid) is promising in drug delivery applications because it allows for drug release in a controlled manner. In a polymer-based drug delivery system, drug release

  12. Computer-Aided Drug Target Search

    E-Print Network [OSTI]

    Chen, Yuzong

    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 ...

  13. Rethinking Americas Illegal Drug Policy

    E-Print Network [OSTI]

    Donohue III, John J.

    2011-01-01T23:59:59.000Z

    2006. The Market for Illegal Goods: The Case of Drugs. Informing Americas Policy on Illegal Drugs: What We DontViewpoints. Should Illegal Drugs Be Decriminalized? In

  14. Thermodynamics for single-molecule stretching experiments

    E-Print Network [OSTI]

    Kjelstrup, Signe

    Thermodynamics for single-molecule stretching experiments J.M. Rubi,a D. Bedeauxb and S. Kjelstrupb, Trondheim, 7491-Norway May 3, 2006 Abstract We show how to construct non-equilibrium thermodynamics for systems too small to be considered thermodynamically in a traditional sense. Through the use of a non

  15. Paradoxical Signaling by a Secreted Molecule Leads

    E-Print Network [OSTI]

    *Correspondence: nir.friedman@weizmann.ac.il http://dx.doi.org/10.1016/j.cell.2014.07.033 SUMMARY A widespread molecule can induce opposite effects in the responding cells. For example, the cytokine IL-2 can promote to the paradoxical effect of IL-2, which increases the proliferation rate cooperatively and the death rate linearly

  16. Molecules 2013, 18, 5761-5778; doi:10.3390/molecules18055761 ISSN 1420-3049

    E-Print Network [OSTI]

    Floeter, Sergio Ricardo

    faecalis (ATCC 29212), Pseudomonas aeruginosa (ATCC 27853), Escherichia coli (ATCC 25922) and Candida.mdpi.com/journal/molecules Article Anti-Infective Potential of Marine Invertebrates and Seaweeds from the Brazilian Coast verson

  17. Atomic Rydberg Reservoirs for Polar Molecules

    E-Print Network [OSTI]

    Zhao, Bo; Pupillo, Guido; Zoller, Peter

    2011-01-01T23:59:59.000Z

    We discuss laser dressed dipolar and Van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional processes. The elastic scattering channel is characterized by large elastic scattering cross sections and repulsive shields to protect from close encounter collisions. In addition, we discuss a dissipative (inelastic) collision where a spontaneously emitted photon carries away (kinetic) energy of the collision partners, thus providing a significant energy loss in a single collision. This leads to the scenario of rapid thermalization and cooling of a molecule in the mK down to the \\mu K regime by cold atoms.

  18. Atomic Rydberg Reservoirs for Polar Molecules

    E-Print Network [OSTI]

    Bo Zhao; Alexander Gltzle; Guido Pupillo; Peter Zoller

    2011-12-18T23:59:59.000Z

    We discuss laser dressed dipolar and Van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional processes. The elastic scattering channel is characterized by large elastic scattering cross sections and repulsive shields to protect from close encounter collisions. In addition, we discuss a dissipative (inelastic) collision where a spontaneously emitted photon carries away (kinetic) energy of the collision partners, thus providing a significant energy loss in a single collision. This leads to the scenario of rapid thermalization and cooling of a molecule in the mK down to the \\mu K regime by cold atoms.

  19. Automated imaging system for single molecules

    DOE Patents [OSTI]

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

    2012-09-18T23:59:59.000Z

    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.

  20. Quantum Error Correction with magnetic molecules

    E-Print Network [OSTI]

    Jos J. Baldov; Salvador Cardona-Serra; Juan M. Clemente-Juan; Luis Escalera-Moreno; Alejandro Gaita-Ario; Guillermo Mnguez Espallargas

    2014-08-22T23:59:59.000Z

    Quantum algorithms often assume independent spin qubits to produce trivial $|\\uparrow\\rangle=|0\\rangle$, $|\\downarrow\\rangle=|1\\rangle$ mappings. This can be unrealistic in many solid-state implementations with sizeable magnetic interactions. Here we show that the lower part of the spectrum of a molecule containing three exchange-coupled metal ions with $S=1/2$ and $I=1/2$ is equivalent to nine electron-nuclear qubits. We derive the relation between spin states and qubit states in reasonable parameter ranges for the rare earth $^{159}$Tb$^{3+}$ and for the transition metal Cu$^{2+}$, and study the possibility to implement Shor's Quantum Error Correction code on such a molecule. We also discuss recently developed molecular systems that could be adequate from an experimental point of view.

  1. DRUG STUDY QUESTIONNAIRE PROGRAM DIRECTOR:______________________________________ DATE:_____________________________

    E-Print Network [OSTI]

    Acton, Scott

    DRUG STUDY QUESTIONNAIRE PROGRAM DIRECTOR:______________________________________ DATE and/or efficacy of a drug? A. If yes, is the testing, study, evaluation or research primarily for use in pharmaceutical pre-market clearance applications to the Food and Drug Administration? 2. Is drug administered

  2. Pion-capture probabilities in organic molecules

    SciTech Connect (OSTI)

    Jackson, D.F.; Lewis, C.A.; O'Leary, K.

    1982-06-01T23:59:59.000Z

    Experimental results are presented for atomic-capture probabilities of negative pions in organic molecules. The data are analyzed in terms of atomic and molecular models. This analysis shows that the Fermi-Teller law (Z law) and its modifications do not give an adequate description of the data, but that a mesomolecular model together with hydrogen transfer contains the features essential to fit the data. Clear evidence is given for chemical effects in the pion-capture process.

  3. HAZARDOUS DRUG SAFETY AND HEALTH PLAN FOR HANDLING ANTINEOPLASTIC OTHER HAZARDOUS DRUGS IN CLINICAL ENVIRONMENTS

    E-Print Network [OSTI]

    Kim, Duck O.

    containers, pickup hazardous drug waste and provide chemo spill kits to appropriate areas. The OfficeHAZARDOUS DRUG SAFETY AND HEALTH PLAN FOR HANDLING ANTINEOPLASTIC AND OTHER HAZARDOUS DRUGS, administration and disposal of drug residues. Drugs are classified as hazardous if studies in animals and

  4. Drug-Target Interaction Prediction for Drug Repurposing with Probabilistic Similarity Logic

    E-Print Network [OSTI]

    Getoor, Lise

    Drug-Target Interaction Prediction for Drug Repurposing with Probabilistic Similarity Logic Shobeir, USA getoor@cs.umd.edu ABSTRACT The high development cost and low success rate of drug dis- covery from appro- ved drugs. Computational methods can be effective in focu- sing efforts for such drug repurposing

  5. Drug-Initiated, Controlled Ring-Opening Polymerization for the Synthesis of Polymer-Drug Conjugates

    E-Print Network [OSTI]

    Cheng, Jianjun

    Drug-Initiated, Controlled Ring-Opening Polymerization for the Synthesis of Polymer-Drug Conjugates to paclitaxel and the subsequent ring-opening polymerization of lactide. The drug-initiated, controlled(-caprolactone)) was also achieved through drug/(BDI-II)ZnN(TMS)2-mediated controlled polymerization. These drug

  6. ForPeerReview Drug user dynamics: a compartmental model of drug users

    E-Print Network [OSTI]

    Triolo, Livio

    ForPeerReview Only Drug user dynamics: a compartmental model of drug users for scenario analyses Journal: Drugs: Education, Prevention & Policy Manuscript ID: CDEP-2012-0094.R1 Manuscript Type: Original papers Keywords: Drug use, Epidemics, Compartmental modeling, Scenario analysis, Evaluation, Drug policy

  7. Drug-Initiated Ring-Opening Polymerization of OCarboxyanhydrides for the Preparation of Anticancer Drug-

    E-Print Network [OSTI]

    Cheng, Jianjun

    Drug-Initiated Ring-Opening Polymerization of OCarboxyanhydrides for the Preparation of Anticancer Drug- Poly(Ocarboxyanhydride) Nanoconjugates Qian Yin, Rong Tong,, Yunxiang Xu, Kwanghyun Baek of polymer-drug conjugates for nanoparticulate drug delivery: hydroxyl-containing drug (e.g., camptothecin

  8. Nanodevices for generating power from molecules and batteryless sensing

    DOE Patents [OSTI]

    Wang, Yinmin; Wang, Xianying; Hamza, Alex V.

    2014-07-15T23:59:59.000Z

    A nanoconverter or nanosensor is disclosed capable of directly generating electricity through physisorption interactions with molecules that are dipole containing organic species in a molecule interaction zone. High surface-to-volume ratio semiconductor nanowires or nanotubes (such as ZnO, silicon, carbon, etc.) are grown either aligned or randomly-aligned on a substrate. Epoxy or other nonconductive polymers are used to seal portions of the nanowires or nanotubes to create molecule noninteraction zones. By correlating certain molecule species to voltages generated, a nanosensor may quickly identify which species is detected. Nanoconverters in a series parallel arrangement may be constructed in planar, stacked, or rolled arrays to supply power to nano- and micro-devices without use of external batteries. In some cases breath, from human or other life forms, contain sufficient molecules to power a nanoconverter. A membrane permeable to certain molecules around the molecule interaction zone increases specific molecule nanosensor selectivity response.

  9. Modeling and analysis of single-molecule experiments

    E-Print Network [OSTI]

    Witkoskie, James B

    2005-01-01T23:59:59.000Z

    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 ...

  10. Electrochemical deposition of small molecules for electronic materials

    E-Print Network [OSTI]

    Allwright, Emily Marieke

    2014-11-27T23:59:59.000Z

    The method of the deposition of films of small molecules for use in electronic applications is just as important as the molecule design itself as the films morphology and continuity influence the performance of the ...

  11. Nanofluidic system for single molecule manipulation and analysis

    E-Print Network [OSTI]

    Sen, Yi-Heng

    2008-01-01T23:59:59.000Z

    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. ...

  12. ADSORPTION OF CHAIN MOLECULES WITH A POLAR HEAD

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    983 ADSORPTION OF CHAIN MOLECULES WITH A POLAR HEAD A SCALING DESCRIPTION S. ALEXANDER (*) Physique (Reu le 24 mars 1977, accepte le 4 mai 1977) Rsum. 2014 L'adsorption de molcules en chanes une The adsorption of chain molecules at an interface is investigated assuming that the molecule has both a polar

  13. High-Order Harmonic Generation of Heteronuclear Diatomic Molecules

    E-Print Network [OSTI]

    Chu, Shih-I

    High-Order Harmonic Generation of Heteronuclear Diatomic Molecules in Intense Ultrashort Laser ionization (MPI) and high-order harmonic generation (HHG) processes of N2 and CO molecules in intense laser of the homonuclear N2 molecule can generate only odd harmonics, both even and odd harmonics can be produced from

  14. Enhanced drug delivery capabilities from stents coated with absorbable polymer and crystalline drug

    E-Print Network [OSTI]

    Carlyle, Wenda C.

    Current drug eluting stent (DES) technology is not optimized with regard to the pharmacokinetics of drug delivery. A novel, absorbable-coating sirolimus-eluting stent (AC-SES) was evaluated for its capacity to deliver drug ...

  15. Drug Trafficking Organizations and Counter-Drug Strategies in the U.S.-Mexican Context

    E-Print Network [OSTI]

    Astorga, Luis; Shirk, David A.

    2010-01-01T23:59:59.000Z

    Analytic Assessment of U.S. Drug Policy. Washington, D.C. ,K. (2008). Mexico Faces New Drug Challenge: Mini-Submarines.Mayors on Front Line of the Drug War. Los Angeles Times Los

  16. Hunt for cold H2 molecules

    E-Print Network [OSTI]

    F. Combes

    2006-01-30T23:59:59.000Z

    The bulk of the molecular component in galaxies is made of cold H2, which is not observed directly, but which abundance is derived from indirect tracers such as CO emission. The CO to H2 conversion ratio remains uncertain, and may vary by large factors in special environments with different excitation or metallicity. Recent cold gas discoveries (through gamma-rays or cold dust emission) are reviewed and the most promising tracers in the future are discussed, such as the primordial molecules HD and LiH, or the pure rotational lines of excited H2*.

  17. Denaturing of Molecules | GE Global Research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power Administration wouldDECOMPOSITIONPortalTo help ensure that sulfatesDo Molecules Get Old?

  18. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office511041clothAdvanced Materials Advanced Materials Find Find MoreTechnicalBiomimetic Dye Molecules for Solar

  19. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office511041clothAdvanced Materials Advanced Materials Find Find MoreTechnicalBiomimetic Dye Molecules for

  20. Biomimetic Dye Molecules for Solar Cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office511041clothAdvanced Materials Advanced Materials Find Find MoreTechnicalBiomimetic Dye Molecules

  1. Theoretical investigation on single-molecule chiroptical spectroscopy

    SciTech Connect (OSTI)

    Wakabayashi, M. [Tokyo Institute of Technology, School and Graduate School of Bioscience and Biotechnology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa (Japan); Yokojima, S. [Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachiouji-shi, Tokyo (Japan); Fukaminato, T. [Research Institute for Electronic Science, Hokkaido University, N20, W10, Kita-ku, Sapporo 001-0020 (Japan); Ogata, K.; Nakamura, S. [Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2013-12-10T23:59:59.000Z

    Some experimental results of chiroptical response of single molecule have already reported. In those experiments, dissymmetry parameter, g was used as an indicator of the relative circular dichroism intensity. The parameter for individual molecules was measured. For the purpose of giving an interpretation or explanation to the experimental result, the dissymmetry parameter is formulated on the basis of Fermis golden rule. Subsequently, the value of individual molecules is evaluated as a function of the direction of light propagation to the orientationary fixed molecules. The ground and excited wavefunction of electrons in the molecule and transition moments needed are culculated using the density functional theory.

  2. Dynamic scanning probe microscopy of adsorbed molecules on graphite

    E-Print Network [OSTI]

    N. Berdunov; A. J. Pollard; P. H. Beton

    2009-01-08T23:59:59.000Z

    We have used a combined dynamic scanning tunneling and atomic force microscope to study the organisation of weakly bound adsorbed molecules on a graphite substrate. Specifically we have acquired images of islands of the perylene derivative molecules. These weakly bound molecules may be imaged in dynamic STM, in which the probe is oscillated above the surface. We show that molecular resolution may be readily attained and that a similar mode of imaging may be realised using conventional STM arrangement. We also show, using tunnelling spectroscopy, the presence of an energy gap for the adsorbed molecules confirming a weak molecule-substrate interaction.

  3. Drug testing example for conditional probability Suppose that a drug test for an illegal drug is such that it is 98% accurate in the case of a

    E-Print Network [OSTI]

    Gross, Louis J.

    Drug testing example for conditional probability Suppose that a drug test for an illegal drug is the probability that the tested individual uses this illegal drug? What is the probability of a false positive

  4. CMB and Molecules at High Redshift

    E-Print Network [OSTI]

    F. Combes

    1999-01-17T23:59:59.000Z

    It becomes possible now to detect cold molecules at high redshift in the millimeter domain. Since the first discovery in 1992 by Brown and van den Bout of CO lines at z=2.28 in a gravitationally lensed starburst galaxy, nearly ten objects are now known to possess large quantities of molecular gas beyond z=1 and up to z = 5, through millimeter and sub-millimeter emission lines. The continuum dust emission is the most easily detected: in the mm domain, the emission is stronger for the more redshifted objects. For the CO lines, the situation is less favorable, and the reported detections are helped by gravitational amplification. The increase of the CMB temperature T_{bg} with redshift helps the rotational line excitation (especially at high z), but not its detection. Absorption in front of quasars is a more sensitive probe of cold gas at high redshift, able to detect individual clouds of a few solar masses (instead of 10^{10} Mo for emission). From the diffuse components, one can measure the cosmic black body temperature as a function of redshift. The high column densities component allow to observe important molecules not observable from the ground, like O2, H2O and LiH for example.

  5. Modelling proton transfer in water molecule chains

    E-Print Network [OSTI]

    Artem Korzhimanov; Mattias Marklund; Tatiana Shutova; Goran Samuelsson

    2011-08-22T23:59:59.000Z

    The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better understood in terms of simplified model problems. Here we have tested, analytically and numerically, a model describing the classical proton hopping process in molecular water chains. In order to capture the main features of the proton hopping process in such molecular chains, we use a simplified model for our analysis. In particular, our discrete model describes a 1D chain of water molecules situated in an external protein channel structure, and each water molecule is allowed to oscillate around its equilibrium point in this system, while the protons are allowed to move along the line of neighboring oxygen atoms. The occurrence and properties of nonlinear solitary transport structures, allowing for much faster proton transport, are discussed, and the possible implications of these findings for biological systems are emphasized.

  6. The pipeline and future of drug development in schizophrenia

    E-Print Network [OSTI]

    Gray, J A; Roth, B L

    2007-01-01T23:59:59.000Z

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

  7. adverse drug effects: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of alcohol and drugs. 6. Describe the personality traits of the alcoholic and drug addict. 7. Describe the treatment and rehabilitation of the alcoholic and drug addict. 8....

  8. antiepileptic drug effects: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of alcohol and drugs. 6. Describe the personality traits of the alcoholic and drug addict. 7. Describe the treatment and rehabilitation of the alcoholic and drug addict. 8....

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

    Office of Energy Efficiency and Renewable Energy (EERE) 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...

  10. Packaging for a drug delivery microelectromechanical system

    E-Print Network [OSTI]

    Ho Duc, Hong Linh, 1978-

    2005-01-01T23:59:59.000Z

    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. ...

  11. Financing drug discovery for orphan diseases

    E-Print Network [OSTI]

    Fagnan, David Erik

    Recently proposed megafund financing methods for funding translational medicine and drug development require billions of dollars in capital per megafund to de-risk the drug discovery process enough to issue long-term ...

  12. Drug delivery Preparation of Monodisperse Biodegradable Polymer

    E-Print Network [OSTI]

    Prentiss, Mara

    Drug delivery Preparation of Monodisperse Biodegradable Polymer Microparticles Using a Microfluidic Flow-Focusing Device for Controlled Drug Delivery Qiaobing Xu, Michinao Hashimoto, Tram T. Dang, Todd microparticles have broad utility as vehicles for drug delivery and form the basis of several therapies approved

  13. prescription drug program highlights retail pharmacy prescriptions

    E-Print Network [OSTI]

    Scharer, John E.

    prescription drug program highlights SHIP retail pharmacy prescriptions The informedRx retail interactions and duplicate therapies. Brand name and generic drugs are included in your pharmacy benefit, but you will save the most money by selecting generic drug options when available. On myinformedRx.com you

  14. Imaging in Drug Discovery and Development

    E-Print Network [OSTI]

    Zanibbi, Richard

    Imaging in Drug Discovery and Development Raymond Gibson Senior Investigator Merck, Sharp and Dohme aaarrrccchhhiiivvveeesss aaannnddd aaabbbssstttrrraaaccctttsss... #12;Abstract With the desire to develop novel drugs faster and more cost-effectively, drug companies are searching for clear strategies to manage the complex

  15. CMVO Drug Testing Program Request for Information

    E-Print Network [OSTI]

    Mazzotti, Frank

    CMVO Drug Testing Program Request for Information TO: RE: Name (First, M.I., Last) Social Security substances testing records. Please complete this form and return it to: University of Florida CMVO Drug or she has tested positive, or refused to test, on any pre-employment drug or alcohol test administered

  16. Investigational Drug/Device Accountability Policy Introduction

    E-Print Network [OSTI]

    Subramanian, Venkat

    2/11/08 Investigational Drug/Device Accountability Policy Introduction: Good clinical research investigational drug or device used in a research trial at Washington University. This is true whether the study-initiated trial using department funds. Our institutional responsibility requires that any investigational drug

  17. A. UNIVERSITY POLICIES ON ILLEGAL DRUGS AND

    E-Print Network [OSTI]

    Wang, Yuqing

    A. UNIVERSITY POLICIES ON ILLEGAL DRUGS AND ALCOHOL In conformance with the existing law or be under the influence of illegal drugs and/or alcohol as prohibited by state and federal law at University enforcement agencies responsible for enforcing laws related to the use of illegal drugs and alcohol. Students

  18. Orbits in the H2O molecule

    E-Print Network [OSTI]

    K. Efstathiou; G. Contopoulos

    2001-02-07T23:59:59.000Z

    We study the forms of the orbits in a symmetric configuration of a realistic model of the H2O molecule with particular emphasis on the periodic orbits. We use an appropriate Poincar\\'e surface of section (PSS) and study the distribution of the orbits on this PSS for various energies. We find both ordered and chaotic orbits. The proportion of ordered orbits is almost 100% for small energies, but decreases abruptly beyond a critical energy. When the energy exceeds the escape energy there are still non-escaping orbits around stable periodic orbits. We study in detail the forms of the various periodic orbits, and their connections, by providing appropriate stability and bifurcation diagrams.

  19. Low energy ion-molecule reactions

    SciTech Connect (OSTI)

    Farrar, J.M. [Univ. of Rochester, NY (United States)

    1993-12-01T23:59:59.000Z

    This project is concerned with elucidating the dynamics of elementary ion-molecule reactions at collision energies near and below 1 eV. From measurements of the angular and energy distributions of the reaction products, one can infer intimathe details about the nature of collisions leading to chemical reaction, the geometries and lifetimes of intermediate complexes that govern the reaction dynamics, and the collision energy dependence of these dynamical features. The author employs crossed-beam low energy mass spectrometry technology developed over the last several years, with the focus of current research on proton transfer and hydrogen atom transfer reactions of te O{sup {minus}} ion with species such as HF, H{sub 2}O, and NH{sub 3}.

  20. Dipole-Dipole coupled double Rydberg molecules

    E-Print Network [OSTI]

    Martin Kiffner; Hyunwook Park; Wenhui Li; Tom F. Gallagher

    2012-05-21T23:59:59.000Z

    We show that the dipole-dipole interaction between two Rydberg atoms can give rise to long range molecules. The binding potential arises from two states that converge to different separated atom asymptotes. These states interact weakly at large distances, but start to repel each other strongly as the van der Waals interaction turns into a resonant dipole-dipole interaction with decreasing separation between the atoms. This mechanism leads to the formation of an attractive well for one of the potentials. If the two separated atom asymptotes come from the small Stark splitting of an atomic Rydberg level, which lifts the Zeeman degeneracy, the depth of the well and the location of its minimum are controlled by the external electric field. We discuss two different geometries that result in a localized and a donut shaped potential, respectively.

  1. Absolute absorption spectroscopy based on molecule interferometry

    E-Print Network [OSTI]

    Stefan Nimmrichter; Klaus Hornberger; Hendrik Ulbricht; Markus Arndt

    2008-11-07T23:59:59.000Z

    We propose a new method to measure the absolute photon absorption cross section of neutral molecules in a molecular beam. It is independent of our knowledge of the particle beam density, nor does it rely on photo-induced fragmentation or ionization. The method is based on resolving the recoil resulting from photon absorption by means of near-field matter-wave interference, and it thus applies even to very dilute beams with low optical densities. Our discussion includes the possibility of internal state conversion as well as fluorescence. We assess the influence of various experimental uncertainties and show that the measurement of absolute absorption cross sections is conceivable with high precision and using existing technologies.

  2. Detect adverse drug reactions for drug Atorvastatin Yihui Liu1,2

    E-Print Network [OSTI]

    Aickelin, Uwe

    Detect adverse drug reactions for drug Atorvastatin Yihui Liu1,2 1 Institute of Intelligent Department of Computer Science, University of Nottingham, UK Abstract--Adverse drug reaction (ADR) is widely feature matrix and feature selection. The experiments are carried out on the drug Atorvastatin. Major side

  3. Drug Saf . Author manuscript Discourse on safe drug use: symbolic logics and ethical aspects

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    Drug Saf . Author manuscript Page /1 5 Discourse on safe drug use: symbolic logics and ethical.fainzang@orange.fr > Abstract Drug safety is not a matter for healthcare professionals alone. As actors, patients are also concerned, at three different levels: 1) with regard to their behaviour and choices of drugs, with a view

  4. 1 INTRODUCTION 1 Predicting drug-target interactions for new drug compounds

    E-Print Network [OSTI]

    Marchiori, Elena

    1 INTRODUCTION 1 Predicting drug-target interactions for new drug compounds using a weighted@cs.ru.nl,elenam@cs.ru.nl Abstract In silico discovery of interactions between drug compounds and target proteins is of core importance for improving the efficiency of the laborious and costly experimental determination of drug

  5. Automatic Drug Side Effect Discovery from Online Patient-Submitted Reviews: Focus on Statin Drugs

    E-Print Network [OSTI]

    Automatic Drug Side Effect Discovery from Online Patient-Submitted Reviews: Focus on Statin Drugs become empowered to share personal experiences regarding prescription drugs via Web page discussion from patient-provided drug reviews on health-related web sites. We focus on the statin class

  6. Detect adverse drug reactions for drug Simvastatin Yihui Liu1,2

    E-Print Network [OSTI]

    Aickelin, Uwe

    Detect adverse drug reactions for drug Simvastatin Yihui Liu1,2 1 Institute of Intelligent Department of Computer Science, University of Nottingham, UK Abstract--Adverse drug reaction (ADR) is widely feature matrix and feature selection. The experiments are carried out on the drug Simvastatin. Major side

  7. Detect adverse drug reactions for drug Alendronate Yihui Liu1,2

    E-Print Network [OSTI]

    Aickelin, Uwe

    Detect adverse drug reactions for drug Alendronate Yihui Liu1,2 1 Institute of Intelligent Department of Computer Science, University of Nottingham, UK Abstract--Adverse drug reaction (ADR) is widely feature matrix and feature selection. The experiments are carried out on the drug Alendronate. Major side

  8. 2012 Biennial Review: Drug-Free Schools and Communities Act and Drug-Free

    E-Print Network [OSTI]

    Tullos, Desiree

    2012 Biennial Review: Drug-Free Schools and Communities Act and Drug-Free Schools & Campuses from drugs and alcohol. The University supports programs for the prevention of abuse of alcohol. Biennial Review Process Oregon State University has a long history of engaging in drug and alcohol

  9. Detect adverse drug reactions for drug Pioglitazone Yihui Liu1,2

    E-Print Network [OSTI]

    Aickelin, Uwe

    Detect adverse drug reactions for drug Pioglitazone Yihui Liu1,2 1 Institute of Intelligent Department of Computer Science, University of Nottingham, UK Abstract--Adverse drug reaction (ADR) is widely feature matrix and feature selection. The experiments are carried out on the drug Pioglitazone. Major side

  10. Policy on Drug-Free Workplace Policy on Drug-Free Workplace

    E-Print Network [OSTI]

    Sridhar, Srinivas

    Policy on Drug-Free Workplace 10/26/2014 Policy on Drug-Free Workplace I. Purpose and Scope responsible decision- making regarding the use of alcohol and other drugs. Northeastern strives to maintain drug use can create. Additionally, the University is committed to enforcing policies and laws realting

  11. Target molecules detection by waveguiding in a photonic silicon membrane

    DOE Patents [OSTI]

    Letant, Sonia; Van Buuren, Anthony; Terminello, Louis

    2004-08-31T23:59:59.000Z

    Disclosed herein is a photonic silicon filter capable of binding and detecting biological and chemical target molecules in liquid or gas samples. A photonic waveguiding silicon filter with chemical and/or biological anchors covalently attached to the pore walls selectively bind target molecules. The system uses transmission curve engineering principles to allow measurements to be made in situ and in real time to detect the presence of various target molecules and determine the concentration of bound target.

  12. Target molecules detection by waveguiding in a photonic silicon membrane

    DOE Patents [OSTI]

    Letant, Sonia E. (Livermore, CA); Van Buuren, Anthony (Livermore, CA); Terminello, Louis (Danville, CA); Hart, Bradley R. (Brentwood, CA)

    2006-12-26T23:59:59.000Z

    Disclosed herein is a porous silicon filter capable of binding and detecting biological and chemical target molecules in liquid or gas samples. A photonic waveguiding silicon filter with chemical and/or biological anchors covalently attached to the pore walls bind target molecules. The system uses transmission curve engineering principles to allow measurements to be made in situ and in real time to detect the presence of various target molecules and calculate the concentration of bound target.

  13. Sandia Energy - Direct Measurement of Key Molecule Will Increase...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Direct Measurement of Key Molecule Will Increase Accuracy of Combustion Models Home Energy Transportation Energy CRF Facilities News News & Events Computational Modeling &...

  14. Microfluidic systems for continuous crystallization of small organic molecules

    E-Print Network [OSTI]

    Sultana, Mahmooda

    2010-01-01T23:59:59.000Z

    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. ...

  15. The photodissociation and reaction dynamics of vibrationally excited molecules

    SciTech Connect (OSTI)

    Crim, F.F. [Univ. of Wisconsin, Madison (United States)

    1993-12-01T23:59:59.000Z

    This research determines the nature of highly vibrationally excited molecules, their unimolecular reactions, and their photodissociation dynamics. The goal is to characterize vibrationally excited molecules and to exploit that understanding to discover and control their chemical pathways. Most recently the author has used a combination of vibrational overtone excitation and laser induced fluorescence both to characterize vibrationally excited molecules and to study their photodissociation dynamics. The author has also begun laser induced grating spectroscopy experiments designed to obtain the electronic absorption spectra of highly vibrationally excited molecules.

  16. Detection and Imaging of He_2 Molecules in Superfluid Helium

    E-Print Network [OSTI]

    W. G. Rellergert; S. B. Cahn; A. Garvan; J. C. Hanson; W. H. Lippincott; J. A. Nikkel; D. N. McKinsey

    2007-12-18T23:59:59.000Z

    We present data that show a cycling transition can be used to detect and image metastable He$_2$ 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$_2$ 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.

  17. Glucose sensing molecules having selected fluorescent properties

    DOE Patents [OSTI]

    Satcher, Jr., Joe H.; Lane, Stephen M.; Darrow, Christopher B.; Cary, Douglas R.; Tran, Joe Anh

    2004-01-27T23:59:59.000Z

    An analyte sensing fluorescent molecule that employs intramolecular electron transfer is designed to exhibit selected fluorescent properties in the presence of analytes such as saccharides. The selected fluorescent properties include excitation wavelength, emission wavelength, fluorescence lifetime, quantum yield, photostability, solubility, and temperature or pH sensitivity. The compound comprises an aryl or a substituted phenyl boronic acid that acts as a substrate recognition component, a fluorescence switch component, and a fluorophore. The fluorophore and switch component are selected such that the value of the free energy for electron transfer is less than about 3.0 kcal mol.sup.-1. Fluorescent compounds are described that are excited at wavelengths greater than 400 nm and emit at wavelengths greater than 450 nm, which is advantageous for optical transmission through skin. The fluorophore is typically selected from transition metal-ligand complexes and thiazine, oxazine, oxazone, or oxazine-one as well as anthracene compounds. The fluorescent compound can be immobilized in a glucose permeable biocompatible polymer matrix that is implantable below the skin.

  18. Water: one molecule, two surfaces, one mistake

    E-Print Network [OSTI]

    Vega, Carlos

    2015-01-01T23:59:59.000Z

    In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\\"odinger equation. Repeating this for many different configurations allows one to determine the potential energy surface (PES) and the dipole moment surface (DMS). Since the early days of computer simulation it has been implicitly accepted that for empirical potentials the charges used to fit the PES should also be used to describe the DMS. This is a mistake. Partial charges are not observable magnitudes. They should be regarded as adjustable fitting parameters. Optimal values used to describe the PES are not necessarily the best to describe the DMS. One could use two fits: one for the PES, and another for the DMS. This is a common practice in the quantum chemistry community, but not used so often by the community performing computer simulations. This idea affects all types of modelling of water (with the exception of ab-initio calculations) from coarse grained to non-polarizable an...

  19. Optically Excited Entangled States in Organic Molecules Illuminate M. Harpham,,

    E-Print Network [OSTI]

    Mukamel, Shaul

    Optically Excited Entangled States in Organic Molecules Illuminate the Dark L. Upton,, M. Harpham ABSTRACT: We utilize quantum entangled photons to carry out nonlinear optical spectroscopy in organic as a result of entangled photon absorption in organic nonlinear optical molecules. Selectivity

  20. Supplementary Material Free energy recovery in single molecule experiments

    E-Print Network [OSTI]

    Ritort, Felix

    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

  1. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    SciTech Connect (OSTI)

    Rizzo, T.R. [Univ. of Rochester, NY (United States)

    1993-12-01T23:59:59.000Z

    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  2. Neuroimaging for drug addiction and related behaviors

    SciTech Connect (OSTI)

    Parvaz M. A.; Parvaz, M.A.; Alia-Klein, N.; Woicik,P.A.; Volkow, N.D.; Goldstein, R.Z.

    2011-10-01T23:59:59.000Z

    In this review, we highlight the role of neuroimaging techniques in studying the emotional and cognitive-behavioral components of the addiction syndrome by focusing on the neural substrates subserving them. The phenomenology of drug addiction can be characterized by a recurrent pattern of subjective experiences that includes drug intoxication, craving, bingeing, and withdrawal with the cycle culminating in a persistent preoccupation with obtaining, consuming, and recovering from the drug. In the past two decades, imaging studies of drug addiction have demonstrated deficits in brain circuits related to reward and impulsivity. The current review focuses on studies employing positron emission tomography (PET), functional magnetic resonance imaging (fMRI), and electroencephalography (EEG) to investigate these behaviors in drug-addicted human populations. We begin with a brief account of drug addiction followed by a technical account of each of these imaging modalities. We then discuss how these techniques have uniquely contributed to a deeper understanding of addictive behaviors.

  3. Dust and Molecules at High Redshift

    E-Print Network [OSTI]

    F. Combes

    1998-12-23T23:59:59.000Z

    In the last years, progress has been very rapid in the domain of molecules at high redshift, and we know in better detail now the molecular and dust content in several systems beyond z=1 and up to z = 5. The first discovery in 1992 by Brown and van den Bout of CO lines at z=2.28 in a gravitationally lensed starburst galaxy, strongly stimulated searches of other systems, but these were harder than foreseen, and less than 10 other systems have been discovered in CO emission. Redshifts range between 2 and 5, the largest being BR1202-0725 at z=4.69. Most of these systems, if not all, are gravitationally amplified objects. Some have been discovered first through their dust emission, relatively easy to detect because of the negative K-correction effect. The detection of all these systems could give an answer about the debated question of the star-formation rate as a function of redshift. The maximum of star-formation rate, found around z=2 from optical studies, could shift to higher z if the most remote objects are hidden by dust. Absorption in front of quasars can also probe cold gas at high redshift, taking advantage of very high spatial (milli arcsec) and spectral (30m/s) resolutions. From the diffuse components, one can measure the cosmic black body temperature as a function of redshift. All these preliminary studies will be carried out at large scales with future millimeter instruments, and some perspectives are given.

  4. Transitions of tethered chain molecules under tension

    E-Print Network [OSTI]

    Jutta Luettmer-Strathmann; Kurt Binder

    2014-09-09T23:59:59.000Z

    An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent quality and surface attraction are reflected in equilibrium force-extension curves that can be measured in experiments. To investigate these effects theoretically, we study tethered chains under tension with Wang-Landau simulations of a bond-fluctuation lattice model. Applying our model to pulling experiments on biological molecules we obtain a good description of experimental data in the intermediate force range, where universal features dominate and finite size effects are small. For tethered chains in poor solvent, we observe the predicted two-phase coexistence at transitions from the globule to stretched conformations and also discover direct transitions from crystalline to stretched conformations. A phase portrait for finite chains constructed by evaluating the density of states for a broad range of solvent conditions and tensions shows how increasing tension leads to a disappearance of the globular phase. For chains in good solvents tethered to hard and attractive surfaces we find the predicted scaling with the chain length in the low-force regime and show that our results are well described by an analytical, independent-bond approximation for the bond-fluctuation model for the highest tensions. Finally, for a hard or slightly attractive surface the stretching of a tethered chain is a conformational change that does not correspond to a phase transition. However, when the surface attraction is sufficient to adsorb a chain it will undergo a desorption transition at a critical value of the applied force. Our results for force-induced desorption show the transition to be discontinuous with partially desorbed conformations in the coexistence region.

  5. Rethinking Americas Illegal Drug Policy

    E-Print Network [OSTI]

    Donohue III, John J.

    2011-01-01T23:59:59.000Z

    treatment); health care costs (drug-related illnesses, injuries); reduced performance in school; reduced performance at workplace; poor parenting, child abuse;

  6. Emerging pathogens: Dynamics, mutation and drug resistance

    SciTech Connect (OSTI)

    Perelson, A.S.; Goldstein, B.; Korber, B.T. [and others

    1997-10-01T23:59:59.000Z

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The objectives of this project were to develop models of the spread of pathogens, such as HIV-1 and influenza, in humans, and then to use the models to address the possibility of designing appropriate drug therapies that may limit the ability of the pathogen to escape treatment by mutating into a drug resistant form. We have developed a model of drug-resistance to amantidine and rimantadine, the two major antiviral drugs used to treat influenza, and have used the model to suggest treatment strategies during an epidemic.

  7. Analysis of Assembly Bill 310: Prescription Drugs

    E-Print Network [OSTI]

    California Health Benefits Review Program (CHBRP)

    2011-01-01T23:59:59.000Z

    survey found that fourth-tier drug copayments averaged $85 in 2009 (KFF, Differential cost sharing is one utilization management technique plans

  8. Computational Method for Drug Target Search and Application in Drug Discovery

    E-Print Network [OSTI]

    Chen, Yuzong

    Ligand-protein inverse docking has recently been introduced as a computer method for identification of potential protein targets of a drug. A protein structure database is searched to find proteins to which a drug can bind ...

  9. Multichannel quantum defect theory for ro-vibrational transitions in ultracold molecule-molecule collisions

    E-Print Network [OSTI]

    Hazra, Jisha; Balakrishnan, N; Bohn, John L

    2014-01-01T23:59:59.000Z

    Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success, and it has proven to be a computationally viable alternative to full-close coupling (CC) calculations when spin, hyperfine and external field effects are included. In this paper, we describe a hybrid approach for molecule-molecule scattering that includes the simplicity of MQDT while treating the short-range interaction explicitly using CC calculations. This hybrid approach, demonstrated for H$_2$-H$_2$ collisions in full-dimensionality, is shown to adequately reproduce cross sections for quasi-resonant rotational and vibrational transitions in the ultracold (1$\\mu$K) and $\\sim$ 1-10 K regime spanning seven orders of magnitude. It is further shown that an energy-independent short-range $K$-matrix evaluated in the ultracold regime (1$\\mu$K) can adequately characterize cross...

  10. New safety concerns over diabetes drugs Two drugs commonly prescribed to treat diabetes

    E-Print Network [OSTI]

    Feigon, Brooke

    New safety concerns over diabetes drugs Two drugs commonly prescribed to treat diabetes double of Type II Diabetes. Prescriptions for the drugs, known as thiazolidinediones, have doubled over the last. The results are published in the August edition of the journal Diabetes Care. Congregation 2007 page 59 Race

  11. Chemical bond and entanglement of electrons in the hydrogen molecule

    E-Print Network [OSTI]

    Nikos Iliopoulos; Andreas F. Terzis

    2014-08-01T23:59:59.000Z

    We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination of atomic orbitals and the con?guration interaction methods we describe the electronic wavefunction of the ground state of the H2 molecule. Moreover, we managed to ?find a rather simple analytic expression for the concurrence (the most used measure of quantum entanglement) of the two electrons when the molecule is in its lowest energy. We have found that concurrence does not really show any relation to the construction of the chemical bond.

  12. Recent progress in electron scattering from atoms and molecules

    SciTech Connect (OSTI)

    Brunger, M. J. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia); Buckman, S. J. [Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur, Malaysia and Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Sullivan, J. P.; Palihawadana, P. [Centre for Antimatter-Matter Studies, AMPL, Australian National University, Canberra, ACT 0200 (Australia); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Chiari, L.; Pettifer, Z. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Universidade Federal de Mato Grosso, Barra do Garas, Mato Grosso (Brazil); Lopes, M. C. A. [Centre for Antimatter-Matter Studies, CAPS, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia and Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Duque, H. V. [Departamento de Fisica, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Masin, Z.; Gorfinkiel, J. D. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes, MK7 6AA (United Kingdom); Garcia, G. [Instituto de Fisica Fundamental, CSIC, Madrid E-28006 (Spain); Hoshino, M.; Tanaka, H. [Department of Physics, Sophia University, Tokyo, 102-8554 (Japan); Limo-Vieira, P. [Laboratrio de Colises Atmicas e Moleculares, CEFITEC, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-03-05T23:59:59.000Z

    We present and discuss recent results, both experimental and theoretical (where possible), for electron impact excitation of the 3s[3/2 ]{sub 1} and 3s?[1/2 ]{sub 1} electronic states in neon, elastic electron scattering from the structurally similar molecules benzene, pyrazine, and 1,4-dioxane and excitation of the electronic states of the important bio-molecule analogue ?-tetrahydrofurfuryl alcohol. While comparison between theoretical and experimental results suggests that benchmarked cross sections for electron scattering from atoms is feasible in the near-term, significant further theoretical development for electron-molecule collisions, particularly in respect to discrete excitation processes, is still required.

  13. The Role of H2 Molecules in Cosmological Structure Formation

    E-Print Network [OSTI]

    Tom Abel; Zoltan Haiman

    2000-02-08T23:59:59.000Z

    We review the relevance of H2 molecules for structure formation in cosmology. Molecules are important at high redshifts, when the first collapsed structures appear with typical temperatures of a few hundred Kelvin. In these chemically pristine clouds, radiative cooling is dominated H2 molecules. As a result, H2 ``astro-chemistry'' is likely to determine the epoch when the first astrophysical objects appear. We summarize results of recent three-dimensional simulations. A discussion of the effects of feedback, and implications for the reionization of the universe is also given.

  14. Adsorption structure of water molecules on the Be(0001) surface

    SciTech Connect (OSTI)

    Yang, Yu; Li, Yanfang [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Wang, Shuangxi [College of Science, China University of Petroleum, Beijing 102249 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Center for Applied Physics and Technology, Peking University, Beijing 100871 (China)

    2014-06-07T23:59:59.000Z

    By using density functional theory calculations, we systematically investigate the adsorption of water molecules at different coverages on the Be(0001) surface. The coverage dependence of the prototype water structures and energetics for water adlayer growth are systematically studied. The structures, energetics, and electronic properties are calculated and compared with other available studies. Through our systematic investigations, we find that water molecules form clusters or chains on the Be(0001) surface at low coverages. When increasing the water coverage, water molecules tend to form a 2??2 hexagonal network on the Be(0001) surface.

  15. Fine structure of coupled optical modes in photonic molecules

    SciTech Connect (OSTI)

    Rakovich, Y.P.; Donegan, J.F.; Gerlach, M.; Bradley, A.L. [Semiconductor Photonics Group, Department of Physics, Trinity College, Dublin 2 (Ireland); Connolly, T.M.; Boland, J.J. [Department of Chemistry, Trinity College, Dublin 2 (Ireland); Gaponik, N. [Institute of Physical Chemistry, University of Hamburg, 20146 Hamburg (Germany); Rogach, A. [Photonics and Optoelectronics Group, Physics Department and CeNS, Ludwig-Maximilians Universitaet Muenchen, 80799 Munich (Germany)

    2004-11-01T23:59:59.000Z

    We report on the coherent coupling of whispering gallery modes (WGM) in a photonic molecule formed from two melamine-formaldehyde spherical microcavities with a thin shell of CdTe nanocrystals. Utilizing a microporous polymer structure to orient the photonic molecule, we have excited the photonic molecule both on and off axis. This controllable geometry has allowed the observation of an off-axis fine structure that consists of very sharp peaks resulting from the removal of the WGM degeneracy with respect to the azimuthal quantum number m. The mode splittings are in very good agreement with theory.

  16. Predicting cancer drug mechanisms of action using molecular network signatures

    E-Print Network [OSTI]

    Pritchard, Justin R.

    2013-01-01T23:59:59.000Z

    Molecular signatures are a powerful approach to characterize novel small molecules and derivatized small molecule libraries. While new experimental techniques are being developed in diverse model systems, informatics ...

  17. Recent developments with metalloprotease inhibitor class of drug candidates for Botulinum neurotoxins

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kumar, Gyanendra; Swaminathan, Subramanyam

    2015-03-10T23:59:59.000Z

    Botulinum Neurotoxins are the most poisonous of all toxins with lethal dose in nanogram quantities. They are also potential biological warfare and bioterrorism agents due to their high toxicity and ease of preparation. On the other hand BoNTs are also being increasingly used for therapeutic and cosmetic purposes, and with that the chances of accidental overdose are increasing. And despite the potential damage they could cause to human health, there are no post-intoxication drugs available so far. But progress is being made in this direction. The crystal structures in native form and bound with substrate peptides have been determined, andmorethese are enabling structure-based drug discovery possible. High throughput assays have also been designed to speed up the screening progress. Substrate-based and small molecule inhibitors have been identified. But turning high affinity inhibitors into clinically viable drug candidates has remained a challenge. We discuss here the latest developments and the future challenges in drug discovery for Botulinum neurotoxins.less

  18. Recent developments with metalloprotease inhibitor class of drug candidates for Botulinum neurotoxins

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kumar, Gyanendra [Brookhaven National Lab. (BNL), Upton, NY (United States); St. Jude Research Hospital, Memphis, TN (United States); Swaminathan, Subramanyam [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2015-03-10T23:59:59.000Z

    Botulinum Neurotoxins are the most poisonous of all toxins with lethal dose in nanogram quantities. They are also potential biological warfare and bioterrorism agents due to their high toxicity and ease of preparation. On the other hand BoNTs are also being increasingly used for therapeutic and cosmetic purposes, and with that the chances of accidental overdose are increasing. And despite the potential damage they could cause to human health, there are no post-intoxication drugs available so far. But progress is being made in this direction. The crystal structures in native form and bound with substrate peptides have been determined, and these are enabling structure-based drug discovery possible. High throughput assays have also been designed to speed up the screening progress. Substrate-based and small molecule inhibitors have been identified. But turning high affinity inhibitors into clinically viable drug candidates has remained a challenge. We discuss here the latest developments and the future challenges in drug discovery for Botulinum neurotoxins.

  19. POLICY STATEMENT ON DRUG-FREE CAMPUS*

    E-Print Network [OSTI]

    Karsai, Istvan

    11 POLICY STATEMENT ON DRUG-FREE CAMPUS* It is the policy of ETSU that the unlawful manufacture, distribution, possession, use of alcohol and illicit drugs on the ETSU campus, in the workplace (on or off campus), on property owned or controlled by ETSU, or as part of any activity of ETSU is strictly

  20. Novel polyoxazolines polymer drug delivery platform

    E-Print Network [OSTI]

    performed with 4 different polymers in multi- drug resistant (MCF7/ADR) human adenocarcinoma cells, non-resistant (MCF7) human adenocarcinoma cells and Madin-Darby canine kidney (MDCK) cells. All polymers were found lines. 2. To investigate the effect of the addition of drugs to the polymers on cell toxicity, micelles

  1. Pricing in the Market for Anticancer Drugs

    E-Print Network [OSTI]

    Howard, David H.

    In 2011, Bristol-Myers Squibb set the price of its newly approved melanoma drug ipilimumab brand name Yervoyat $120,000 for a course of therapy. The drug was associated with an incremental increase in life expectancy of ...

  2. Prescription Drug List --To be used by members

    E-Print Network [OSTI]

    Mullins, Dyche

    Prescription Program Drug List -- To be used by members (both National Accounts and Local Group), who have a tiered drug plan. Anthem Blue Cross prescription drug benefits include medications available on the Anthem Drug List. Our prescription drug benefits can offer potential savings when your

  3. Probing Valance and Core Excitons in Molecules by Coherent Multidimens...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    are simulated. Time-domain experiments that employ sequences of attosecond x-ray pulses in order to probe electronic and nuclear dynamics in molecules are made possible by...

  4. Gas-phase electron diffraction studies of unstable molecules

    E-Print Network [OSTI]

    Noble-Eddy, Robert

    2009-01-01T23:59:59.000Z

    Gas-phase electron diffraction (GED) is the only viable technique for the accurate structural study of gas-phase molecules that contain more than ~10 atoms. Recent advances in Edinburgh have made it possible to study ...

  5. Estimation method for the thermochemical properties of polycyclic aromatic molecules

    E-Print Network [OSTI]

    Yu, Joanna

    2005-01-01T23:59:59.000Z

    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 ...

  6. Isolated menthone reductase and nucleic acid molecules encoding same

    DOE Patents [OSTI]

    Croteau, Rodney B; Davis, Edward M; Ringer, Kerry L

    2013-04-23T23:59:59.000Z

    The present invention provides isolated menthone reductase proteins, isolated nucleic acid molecules encoding menthone reductase proteins, methods for expressing and isolating menthone reductase proteins, and transgenic plants expressing elevated levels of menthone reductase protein.

  7. Single molecule analysis of DNA electrophoresis in microdevices

    E-Print Network [OSTI]

    Randall, Greg C

    2006-01-01T23:59:59.000Z

    Given that current electrophoresis technology is inadequate for mapping large O[100 kilobasepair] DNA, several promising lab-on-chip designs for DNA mapping have been recently proposed that require either 1) a DNA molecule ...

  8. Small Molecule Sensing by Local pH Modulation

    E-Print Network [OSTI]

    Huang, Da

    2013-11-14T23:59:59.000Z

    ). Studies with membranes composed of POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) yielded an equilibrium dissociation constant value of Kd = 18047 m for this small molecule-membrane interaction. And the influences of cholesterol...

  9. Three-body interactions with cold polar molecules

    E-Print Network [OSTI]

    Loss, Daniel

    , such as the Coulomb law, involve pairs of particles, and our understanding of the plethora of phenomena in condensedARTICLES Three-body interactions with cold polar molecules H. P. B UCHLER*, A. MICHELI AND P

  10. A model for positron binding to polar molecules

    E-Print Network [OSTI]

    Gribakin, G F

    2015-01-01T23:59:59.000Z

    A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to unphysically small core radii for all of the molecules studied. This suggests that electron-positron correlations neglected in the simple model play a large role in determining the binding energy. We account for these by including polarization potential via perturbation theory. The improved model enables reliable predictions of binding energies to be made for a range of polar organic molecules and hydrogen cyanide, whose binding energy is known from accurate quantum chemistry calculations. The model explains the linear dependence of the binding energies on the polarizability inferred from the experimental data [Danielson et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 235203].

  11. Understanding Enzyme Activity Using Single Molecule Tracking (Poster)

    SciTech Connect (OSTI)

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

    2009-06-01T23:59:59.000Z

    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.

  12. Orientational Analysis of Molecules in Thin Films | Stanford...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Orientational Analysis of Molecules in Thin Films Monday, September 17, 2012 - 10:00am SSRL Bldg. 137, room 226 Daniel Kaefer The synchrotron-based X-ray absorption spectroscopy is...

  13. Multimonth controlled small molecule release from biodegradable thin films

    E-Print Network [OSTI]

    Hammond, Paula T.

    Long-term, localized delivery of small molecules from a biodegradable thin film is challenging owing to their low molecular weight and poor charge density. Accomplishing highly extended controlled release can facilitate ...

  14. The Charmonium-molecule hybrid structure of the X(3872)

    SciTech Connect (OSTI)

    Takizawa, Makoto [Showa Pharmaceutical University, Machida, Tokyo 194-8543 (Japan); Takeuchi, Sachiko [Japan College of Social Work, Kiyose, Tokyo 204-8555 (Japan); Shimizu, Kiyotaka [Department of Physics, Sophia University, Chiyoda-ku, Tokyo 102-8554 (Japan)

    2011-10-21T23:59:59.000Z

    We propose that the X(3872) has the charmonium and the DD*-bar hadronic molecule hybrid structure. We study the structure of the X(3872) using the schematic model with the separable interaction. The strengths of the couplings between the charmonium state and the hadronic molecule states are determined so as to reproduce the observed mass of the the X(3872). The isospin symmetry breaking is introduced by the mass differences of the neutral and charged D mesons. The obtained structure of the X(3872) is about 9% of cc-bar charmonium, 75% of the isoscalar DD*-bar molecule and 16percent; of the isovector DD*-bar molecule which explains observed properties of the X(3872) well.

  15. Author's personal copy Single VS Ribozyme Molecules Reveal Dynamic and

    E-Print Network [OSTI]

    Walter, Nils G.

    Catalysis Miguel J. B. Pereira1 , Evgenia N. Nikolova1,2 , Shawna L. Hiley3 , Dominic Jaikaran3 , Richard A molecule FRET to show that the VS ribozyme exhibits previously unobserved dynamic and heterogeneous

  16. Exploring the mechanome with optical tweezers and single molecule fluorescence

    E-Print Network [OSTI]

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

    2008-01-01T23:59:59.000Z

    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 ...

  17. Computational modeling of biological molecule separation in nanofluidic devices

    E-Print Network [OSTI]

    Fayad, Ghassan Najib, 1982-

    2010-01-01T23:59:59.000Z

    Separation of biological molecules such as DNA and protein is of great importance for the chemical and pharmaceutical industries. In recent years, several researchers focused on fabricating patterned regular sieving ...

  18. anti-tuberculosis drug ethionamide: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Information Sciences Websites Summary: delivery of safe and cost- effective patient care1. The incidence of drug-drug interactions (DDIsExtracting Drug-Drug Interaction...

  19. anti-parkinsonian drug selegiline: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Information Sciences Websites Summary: delivery of safe and cost- effective patient care1. The incidence of drug-drug interactions (DDIsExtracting Drug-Drug Interaction...

  20. Chest Swelling and Fever in an Intravenous Drug User

    E-Print Network [OSTI]

    Grijalva, Ray A.; Ritter, Michael; Langdorf, Mark I.

    2008-01-01T23:59:59.000Z

    aeruginosa serotype 011 from drug addicts. J Infect Dis,JA, Pierre JD. Injection drug use in North America. Infectand Fever in an Intravenous Drug User Ray A. Grijalva Jr. ,

  1. RESEARCH Open Access Impact of physical incompatibility on drug mass

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    RESEARCH Open Access Impact of physical incompatibility on drug mass flow rates: example drugs simultaneously but through limited venous accesses. Several intravenous therapies have rates of drugs infused simultaneously to the patient, through an in vitro study. Methods: Furosemide

  2. Drug Discovery and Development from Marine Biology-Based Research

    E-Print Network [OSTI]

    Jawitz, James W.

    Drug Discovery and Development from Marine Biology- Based Research Oceanyx Pharmaceuticals is a novel drug discovery and development company that leverages marine biology-based natural identified two lead candidates, largazole and apratoxin, as potential drug candidates for the treatment

  3. Nanotechnology Medical Applications Breakthroughs in nanotechnology promise to revolutionize drug

    E-Print Network [OSTI]

    Hill, Wendell T.

    Nanotechnology Medical Applications Breakthroughs in nanotechnology promise to revolutionize drug manufacturing, drug delivery, and medical diagnostics. By learning how substances behave differently's Nanotechnology Center are creating novel tools and developing new methods for crucial research areas of drug

  4. Prescription Drug Monitoring Programs: Examining Limitations and Future Approaches

    E-Print Network [OSTI]

    Griggs, Christopher A.; Weiner, Scott G.; Feldman, James A.

    2015-01-01T23:59:59.000Z

    Li G, Brady JE, Lang B, et al. Prescription drug monitoringand drug overdose mortality. Inj Epidemiol. 2014;1:1-9.EM, Desai HA. Prescription drug monitoring programs and

  5. FORMATION OF A PHYSICALLY STABLE AMORPHOUS DRUG COMPLEX

    E-Print Network [OSTI]

    MacLean, Jenifer Anne

    2010-12-16T23:59:59.000Z

    ABSTRACT In this paper we explore the use of Neusilin, an inorganic magnesium aluminometasilicate, to stabilize the amorphous form of an acidic drug a neutral drug and two basic drugs. Both cryomilling and ball milling of ...

  6. WISDOM: A Grid-Enabled Drug Discovery Initiative Against Malaria

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    14 WISDOM: A Grid-Enabled Drug Discovery Initiative Against Malaria Vincent Breton, Doman Kim ................................................................................ 354 14.2 Grid-Enabled Drug Discovery .................................................. 354 14.2.1 In Silico Drug Discovery: Requirements and Grid Added Value

  7. Targeting of drugs and nanoparticles to tumors

    E-Print Network [OSTI]

    Ruoslahti, Erkki

    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 ...

  8. Proper Usage of Drugs and Chemicals in Food Animals

    E-Print Network [OSTI]

    Faries Jr., Floron C.

    2002-02-15T23:59:59.000Z

    Federal regulations exist to ensure the proper distribution and usage of veterinary drugs and to prevent adulteration of the food supply with illegal drug residues through drug misuse in food produc- ing animals. The Food and Drug Administration... of omission or commission, violative residues in livestock and poultry (by irresponsible and illegal distribution and use of drugs) violates state and federal laws. When FSIS inspectors detect violative drug residues in food products derived from ani- mals...

  9. Nanocrystal Molecules as Unique Systems for Structural, Mechanical, and Optoelectronic Studies

    E-Print Network [OSTI]

    Choi, Charina

    2012-01-01T23:59:59.000Z

    Just as a hydrogen molecule has properties distinct fromdifferent properties from individual hydrogen atoms, a keyhydrogen atoms, a key feature of nanocrystal molecules is that they exhibit properties

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

    E-Print Network [OSTI]

    Choi, Charina L

    2010-01-01T23:59:59.000Z

    Just as a hydrogen molecule has properties distinct fromdifferent properties from individual hydrogen atoms, a keyhydrogen atoms, a key feature of nanocrystal molecules is that they exhibit properties

  11. Organic Molecule Functionalized Zn3P2 Nanowire Inorganic-Organic...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Molecule Functionalized Zn3P2 Nanowire Inorganic-Organic Hybrid Thermoelectrics Organic Molecule Functionalized Zn3P2 Nanowire Inorganic-Organic Hybrid Thermoelectrics Demonstrates...

  12. Structural genomics of infectious disease drug targets: the SSGCID...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of infectious disease drug targets: the SSGCID. Structural genomics of infectious disease drug targets: the SSGCID. Abstract: The NIAID-funded SSGCID is a consortium established to...

  13. E-Print Network 3.0 - antiparasitic drugs phosphonohydroxamic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pg. 1: Eligible Expenses & Documentation Pg. 2: Over-The-Counter Changes due to Health Care Reform Summary: and "reasonable limits" on OTC drugs, please see -http... drugs...

  14. Emergence of HIV-1 Drug Resistance During Antiretroviral Treatment

    E-Print Network [OSTI]

    2007-04-20T23:59:59.000Z

    Smith and Wahl (2005) used an impulsive differential equation to model drug ... In Smith (2006), the dynamics of drug are modeled by impulsive differential...

  15. DOE Laboratories Help Develop Promising New Cancer Fighting Drug...

    Office of Environmental Management (EM)

    Laboratories Help Develop Promising New Cancer Fighting Drug, Vemurafenib DOE Laboratories Help Develop Promising New Cancer Fighting Drug, Vemurafenib August 18, 2011 - 1:03pm...

  16. Apoferritin-based nanomedicine platform for drug delivery: equilibrium...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    nanomedicine platform for drug delivery: equilibrium binding study of daunomycin with DNA. Apoferritin-based nanomedicine platform for drug delivery: equilibrium binding study...

  17. antiepileptic drug development: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of drug design and development Bommarius Reading Jan 15 Tutorial Sherrill, David 28 Assessing the impact of tumor evolution on oncology drug development and commercialization MIT...

  18. Keynote address: cellular reduction of nitroimidazole drugs: potential for selective chemotherapy and diagnosis of hypoxic cells

    SciTech Connect (OSTI)

    Chapman, J.D.; Lee, J.; Meeker, B.E.

    1989-04-01T23:59:59.000Z

    Nitroimidazole drugs were initially developed as selective radiosensitizers of hypoxic cells and, consequently, as adjuvants to improve the local control probabilities of current radiotherapies. Misonidazole (MISO), the prototype radiosensitizing drug, was found in Phase I clinical studies to cause dose-limiting neurotoxicities (mainly peripheral neuropathies). MISO was also found to be cytotoxic in the absence of radiation and to covalently bind to cellular molecules, both processes demonstrating rates much higher in hypoxic compared with oxygenated cells. It is likely that neurotoxicity, cellular cytotoxicity and adduct formation results from reactions between reduction intermediates of MISO and cellular target molecules. Spin-offs from radiosensitizer research include the synthesis and characterization of more potent hypoxic cytotoxins and the exploitation of sensitizer-adducts as probes for measuring cellular and tissue oxygen levels. Current developments in hypoxic cell cytotoxin and hypoxic cell marker research are reviewed with specific examples from studies which characterize the cellular reduction of TF-MISO, (1-(2-nitro-1-imidazolyl)-3(2,2,2-trifluoroethoxy)-2-propanol). 45 references.

  19. Oligomycin frames a common drug-binding site in the ATP synthase

    SciTech Connect (OSTI)

    Symersky, Jindrich; Osowski, Daniel; Walters, D. Eric; Mueller, David M. (Rosalind)

    2014-10-02T23:59:59.000Z

    We report the high-resolution (1.9 {angstrom}) crystal structure of oligomycin bound to the subunit c10 ring of the yeast mitochondrial ATP synthase. Oligomycin binds to the surface of the c10 ring making contact with two neighboring molecules at a position that explains the inhibitory effect on ATP synthesis. The carboxyl side chain of Glu59, which is essential for proton translocation, forms an H-bond with oligomycin via a bridging water molecule but is otherwise shielded from the aqueous environment. The remaining contacts between oligomycin and subunit c are primarily hydrophobic. The amino acid residues that form the oligomycin-binding site are 100% conserved between human and yeast but are widely different from those in bacterial homologs, thus explaining the differential sensitivity to oligomycin. Prior genetics studies suggest that the oligomycin-binding site overlaps with the binding site of other antibiotics, including those effective against Mycobacterium tuberculosis, and thereby frames a common 'drug-binding site.' We anticipate that this drug-binding site will serve as an effective target for new antibiotics developed by rational design.

  20. Method for loading lipid like vesicles with drugs of other chemicals

    DOE Patents [OSTI]

    Mehlhorn, Rolf Joachim (Richmond, CA)

    1998-01-01T23:59:59.000Z

    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.

  1. Method for loading lipid like vesicles with drugs of other chemicals

    DOE Patents [OSTI]

    Mehlhorn, R.J.

    1998-06-09T23:59:59.000Z

    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. 2 figs.

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

    E-Print Network [OSTI]

    Heddleston, Thomas Reed

    2012-01-01T23:59:59.000Z

    how drug policy reformers used the ballot initiative processand future directions for reformers. Bocks (2000) work isto analyze how drug policy reformers frame their actions and

  3. Intradermal needle-free powdered drug injection

    E-Print Network [OSTI]

    Liu, John (John Hsiao-Yung)

    2012-01-01T23:59:59.000Z

    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 ...

  4. Computational model of local intravascular drug delivery

    E-Print Network [OSTI]

    Balakrishnan, Brinda

    2007-01-01T23:59:59.000Z

    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 ...

  5. Transdermal drug delivery by localized intervention

    E-Print Network [OSTI]

    Weaver, James C.

    Both field-confined skin electroporation and microscissioning offer minimally invasive methods for delivering drugs across skin and nail with minimal sensation. Both methods create high permeability pathways in a pain-free ...

  6. NEW APPROACHES IN UNDERSTANDING DRUG METABOLISM

    E-Print Network [OSTI]

    Hart, Steven N.

    2011-02-22T23:59:59.000Z

    Limitations in technology, such as DNA sequencing and appropriate model systems, have made it difficult to understand the genetic and non-genetic factors that influence the liver's role in metabolizing drugs. New approaches ...

  7. Surface-induced heating of cold polar molecules

    E-Print Network [OSTI]

    Stefan Yoshi Buhmann; M. R. Tarbutt; Stefan Scheel; E. A. Hinds

    2009-12-14T23:59:59.000Z

    We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that depend on both temperature and position. Analytical and numerical methods are used to investigate the heating of several relevant molecules near various surfaces. We determine the critical distances at which the surface itself becomes the dominant source of heating and we investigate the transition between the long-range and short-range behaviour of the heating rates. A simple formula is presented that can be used to estimate the surface-induced heating rates of other molecules of interest. We also consider how the heating depends on the thickness and composition of the surface.

  8. Spectroscopy and reactions of vibrationally excited transient molecules

    SciTech Connect (OSTI)

    Dai, H.L. [Univ. of Pennsylvania, Philadelphia (United States)

    1993-12-01T23:59:59.000Z

    Spectroscopy, energy transfer and reactions of vibrationally excited transient molecules are studied through a combination of laser-based excitation techniques and efficient detection of emission from the energized molecules with frequency and time resolution. Specifically, a Time-resolved Fourier Transform Emission Spectroscopy technique has been developed for detecting dispersed laser-induced fluorescence in the IR, visible and UV regions. The structure and spectroscopy of the excited vibrational levels in the electronic ground state, as well as energy relaxation and reactions induced by specific vibronic excitations of a transient molecule can be characterized from time-resolved dispersed fluorescence in the visible and UV region. IR emissions from highly vibrational excited levels, on the other hand, reveal the pathways and rates of collision induced vibrational energy transfer.

  9. Single Molecule DNA Detection with an Atomic Vapor Notch Filter

    E-Print Network [OSTI]

    Uhland, Denis; Widmann, Matthias; Lee, Sang-Yun; Wrachtrup, Jrg; Gerhardt, Ilja

    2015-01-01T23:59:59.000Z

    The detection of single molecules has facilitated many advances in life- and material-sciences. Commonly, it founds on the fluorescence detection of single molecules, which are for example attached to the structures under study. For fluorescence microscopy and sensing the crucial parameters are the collection and detection efficiency, such that photons can be discriminated with low background from a labeled sample. Here we show a scheme for filtering the excitation light in the optical detection of single stranded labeled DNA molecules. We use the narrow-band filtering properties of a hot atomic vapor to filter the excitation light from the emitted fluorescence of a single emitter. The choice of atomic sodium allows for the use of fluorescent dyes, which are common in life-science. This scheme enables efficient photon detection, and a statistical analysis proves an enhancement of the optical signal of more than 15% in a confocal and in a wide-field configuration.

  10. A genetic algorithm based method for docking flexible molecules

    SciTech Connect (OSTI)

    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

    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.

  11. Novel binding mechanism for ultra-long range molecules

    E-Print Network [OSTI]

    V. Bendkowsky; B. Butscher; J. Nipper; J. P. Shaffer; R. Loew; T. Pfau

    2008-09-17T23:59:59.000Z

    Molecular bonds can be divided into four primary types: ionic, covalent, van der Waals and hydrogen bonds. At ultralow temperatures a novel binding type emerges paving the way for novel molecules and ultracold chemistry [1,2]. The underlying mechanism for this new type of chemical bond is low-energy electron scattering of Rydberg electrons from polarisable ground state atoms [3]. This quantum scattering process can generate an attractive potential that is able to bind the ground state atom to the Rydberg atom at a well localized position within the Rydberg electron wave function. The resulting giant molecules can have an internuclear separation of several thousand Bohr radii, which places them among the largest known molecules to date. Their binding energies are much smaller than the Kepler frequencies of the Rydberg electrons i.e. the atomic Rydberg electron state is essentially unchanged by the bound ground state atom. Ultracold and dense samples of atoms enable the creation of these molecules via Rydberg excitation. In this paper we present spectroscopic evidence for the vibrational ground and first excited state of a Rubidium dimer Rb(5S)-Rb(nS). We apply a Born-Oppenheimer model to explain the measured binding energies for principal quantum numbers n between 34 and 40 and extract the s-wave scattering length for electron-Rb(5S) scattering in the relevant low energy regime Ekin < 100 meV. We also determine the lifetimes and the polarisabilities of these molecules. P-wave bound states [2], Trimer states [4] as well as bound states for large angular momentum of the Rydberg electron - socalled trilobite molecules [1] - are within reach in the near future and will further refine our conceptual understanding of the chemical bond.

  12. Control of charge migration in molecules by ultrashort laser pulses

    E-Print Network [OSTI]

    Nikolay V. Golubev; Alexander I. Kuleff

    2015-02-19T23:59:59.000Z

    Due to electronic many-body effects, the ionization of a molecule can trigger ultrafast electron dynamics appearing as a migration of the created hole charge throughout the system. Here we propose a scheme for control of the charge migration dynamics with a single ultrashort laser pulse. We demonstrate by fully ab initio calculations on a molecule containing a chromophore and an amine moieties that simple pulses can be used for stopping the charge-migration oscillations and localizing the charge on the desired site of the system. We argue that this control may be used to predetermine the follow-up nuclear rearrangement and thus the molecular reactivity.

  13. Control of charge migration in molecules by ultrashort laser pulses

    E-Print Network [OSTI]

    Golubev, Nikolay V

    2015-01-01T23:59:59.000Z

    Due to electronic many-body effects, the ionization of a molecule can trigger ultrafast electron dynamics appearing as a migration of the created hole charge throughout the system. Here we propose a scheme for control of the charge migration dynamics with a single ultrashort laser pulse. We demonstrate by fully ab initio calculations on a molecule containing a chromophore and an amine moieties that simple pulses can be used for stopping the charge-migration oscillations and localizing the charge on the desired site of the system. We argue that this control may be used to predetermine the follow-up nuclear rearrangement and thus the molecular reactivity.

  14. Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

    E-Print Network [OSTI]

    Rupp, Matthias; von Lilienfeld, O Anatole

    2015-01-01T23:59:59.000Z

    We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach accuracies on par with density functional theory reference. Locality is exploited within non-linear regression via local atom-centered coordinate systems. The approach is validated on a diverse set of 9k small organic molecules. Linear scaling is demonstrated for saturated polymers with up to sub-mesoscale lengths.

  15. Tunneling properties of nonplanar molecules in a gas medium

    SciTech Connect (OSTI)

    Bahrami, Mohammad [Department of Chemistry, Sharif University of Technology, P.O. Box 11365-9516, Tehran (Iran, Islamic Republic of); The Abdus Salam ICTP, Strada Costiera 11, I-34151 Trieste (Italy); Bassi, Angelo [Department of Physics, University of Trieste, Strada Costiera 11, I-34151 Trieste (Italy); Istituto Nazionale di Fisica Nucleare, Trieste Section, Via Valerio 2, I-34127 Trieste (Italy)

    2011-12-15T23:59:59.000Z

    We propose a simple, general, and accurate formula for analyzing the tunneling between classical configurations of a nonplanar molecule in a gas medium, as a function of the thermodynamic parameters of the gas. We apply it to two interesting cases: (i) the shift to zero frequency of the inversion line of ammonia, upon an increase in the pressure of the gas; and (ii) the destruction of the coherent tunneling of D{sub 2}S{sub 2} molecules in a He gas. In both cases, we compare our analysis with previous theoretical and experimental results.

  16. biocompatibility, stability, , p-p multi-drug

    E-Print Network [OSTI]

    Hong, Deog Ki

    , biocompatibility, stability, , p-p .2 multi-drug resistance gene co- delivered photothermal , , . , biocompatibility, stability, , p-p .2 multi-drug resistance gene co graphene oxide-para amino benzoic acid nanosheet as effective drug delivery system to treat drug resistant

  17. Drug Delivery DOI: 10.1002/anie.200802260

    E-Print Network [OSTI]

    Zare, Richard N.

    Drug Delivery DOI: 10.1002/anie.200802260 Sustained Release of Drugs Dispersed in Polymer) was observed for up to 40 days with up to 90% drug recovery. In vivo bioluminescence imaging of transgenic mice, represents a new drug delivery approach with great potential, particularly if particles can be targeted

  18. SIXTEENTH INTERNATIONAL SYMPOSIUM ON RECENT ADVANCES IN DRUG

    E-Print Network [OSTI]

    Tipple, Brett

    SIXTEENTH INTERNATIONAL SYMPOSIUM ON RECENT ADVANCES IN DRUG DELIVERY SYSTEMS Register on-line: www on Recent Advances in Drug Delivery Systems "Drug Delivery: the penetrating challenges" Pioneering event in the field New drug targeting methods Improved delivery strategies Imaging and treatment combinations

  19. B. Comp Dissertation SNP Data Integration and Analysis for Drug-

    E-Print Network [OSTI]

    Wong, Limsoon

    B. Comp Dissertation SNP Data Integration and Analysis for Drug- Response Biomarker Discovery 2008/2009 #12;i B. Comp Dissertation SNP Data Integration and Analysis for Drug- Response methods to develop drugs targeted at various diseases. To maximize drug viability and profit, one

  20. Illegal Drugs Policy Swansea University and Students' Union

    E-Print Network [OSTI]

    Martin, Ralph R.

    Illegal Drugs Policy Swansea University and Students' Union #12;Illegal Drugs Policy for Swansea 2. Who is covered by the policy? 3. Aims of the policy 5. What do we mean by illegal drugs? 4 illegal drug use. Take very seriously our legal duty of care to our students, staff and visitors and aim

  1. Drug Research Assignment This assignment asks you choose a drug and learn how it works. This is NOT a writing

    E-Print Network [OSTI]

    Gates, Kent. S.

    CHEM 4170 Drug Research Assignment This assignment asks you choose a drug and learn how it works. This is NOT a writing assignment, this is a literature research project. The data for your drug will be presented below. Do not choose a drug that has been discussed in detail in Silverman's Book or in class. You may

  2. Modeling oxaliplatin drug delivery to circadian rhythms in drug metabolism and host tolerance

    E-Print Network [OSTI]

    Clairambault, Jean

    period) time-scheduled regimens for cytotoxic drug delivery by intravenous infusion, a pharmacokinetic constant infusion of the same daily dose, when the biological time of peak infusion is correctly chosen. Furthermore, it is well adapted to using mathematical optimization methods of drug infusion flow, choosing

  3. Automatic Drug-Drug Interaction Detection: A Machine Learning Approach With Maximal

    E-Print Network [OSTI]

    Rosso, Paolo

    Automatic Drug-Drug Interaction Detection: A Machine Learning Approach With Maximal Frequent-level and character-level have been proven to have a high discrim- inative power for detecting DDI, while pattern% precision and 84% recall. In [3] the authors propose a first approximation for DDI detection based

  4. Infrared spectroscopy of diatomic molecules - a fractional calculus approach

    E-Print Network [OSTI]

    Richard Herrmann

    2012-12-12T23:59:59.000Z

    The eigenvalue spectrum of the fractional quantum harmonic oscillator is calculated numerically solving the fractional Schr\\"odinger equation based on the Riemann and Caputo definition of a fractional derivative. The fractional approach allows a smooth transition between vibrational and rotational type spectra, which is shown to be an appropriate tool to analyze IR spectra of diatomic molecules.

  5. Balancing Intermolecular and MoleculeSubstrate Interactions in Supramolecular Assemblies

    E-Print Network [OSTI]

    Ortega, Enrique

    Balancing Intermolecular and MoleculeSubstrate Interactions in Supramolecular Assemblies By Dimas of the relevant molecular interactions by the appropriate choice of molecular species in mixed supramolecular for Materials Science 1-1 Namiki, Tsukuba 305-0044 (Japan) Dr. E. Barrena, Prof. H. Dosch ITAP, Universita

  6. Densities and Compressibilities of Chiral Molecules in the Liquid State

    E-Print Network [OSTI]

    Baltisberger, Jay H.

    polarized light into circularly polarized light. #12;Objective · Measure the speed of sound in Limonene 1360 15 20 25 30 35 40 45 50 55 Speed of Sound (m/s) Temperature ( °C) Speed of Sound in LimoneneDensities and Compressibilities of Chiral Molecules in the Liquid State Imelda Hot and Dr. Amer S

  7. Optical collection efficiency function in single-molecule detection experiments

    E-Print Network [OSTI]

    Enderlein, Jrg

    Optical collection efficiency function in single-molecule detection experiments Jo rg Enderlein and W. Patrick Ambrose The optical collection efficiency function for an optical system on a geometrical optics approx- imation are presented. Comparison is made with exact wave optics calculations

  8. Translation and integration of numerical atomic orbitals in linear molecules

    SciTech Connect (OSTI)

    Heinsmki, Sami, E-mail: sami.heinasmaki@gmail.com [Department of Physics, University of Oulu, FIN-90014, Oulu (Finland)] [Department of Physics, University of Oulu, FIN-90014, Oulu (Finland)

    2014-02-14T23:59:59.000Z

    We present algorithms for translation and integration of atomic orbitals for LCAO calculations in linear molecules. The method applies to arbitrary radial functions given on a numerical mesh. The algorithms are based on pseudospectral differentiation matrices in two dimensions and the corresponding two-dimensional Gaussian quadratures. As a result, multicenter overlap and Coulomb integrals can be evaluated effectively.

  9. Ultrafast Optical Switching Using Photonic Molecules in Photonic Crystal Waveguides

    E-Print Network [OSTI]

    Zhao, Yanhui; Qiu, Kangsheng; Gao, Yunan; Xu, Xiulai

    2015-01-01T23:59:59.000Z

    We study the coupling between photonic molecules and waveguides in photonic crystal slab structures using finite-difference time-domain method and coupled mode theory. In a photonic molecule with two cavities, the coupling of cavity modes results in two super-modes with symmetric and anti-symmetric field distributions. When two super-modes are excited simultaneously, the energy of electric field oscillates between the two cavities. To excite and probe the energy oscillation, we integrate photonic molecule with two photonic crystal waveguides. In coupled structure, we find that the quality factors of two super-modes might be different because of different field distributions of super-modes. After optimizing the radii of air holes between two cavities of photonic molecule, nearly equal quality factors of two super-modes are achieved, and coupling strengths between the waveguide modes and two super-modes are almost the same. In this case, complete energy oscillations between two cavities can be obtained with a p...

  10. Molecule-Mimetic Chemistry and Mesoscale Self-Assembly

    E-Print Network [OSTI]

    Prentiss, Mara

    Molecule-Mimetic Chemistry and Mesoscale Self-Assembly NED B. BOWDEN, MARCUS WECK, INSUNG S. CHOI, and possible uses for these processes and assemblies.6-22 Mesoscale Self-Assembly (MESA) Mesoscale Self technically, and especially in physics, a mesoscale object is one whose dimensions are comparable to the scale

  11. Direct effect of diagnostic ultrasound on genetically interesting molecules

    SciTech Connect (OSTI)

    Ciatti, S.; Domokos, G.; Koevesi-Domokos, S.; Milano, F.

    1981-01-01T23:59:59.000Z

    Ultrasound is a non-ionizing radiation and at typical intensities used in diagnostic sonography, macroscopic damage to tissues is negligible. Some recent experiments, however, provided evidence for possible genetic damage caused by relatively low-intensity ultrasound irradiation. Although the implications of such experiments concerning possible genetic damage caused by low intensity ultrasound irradiation are not yet completely understood, the very existence of such results raises an important theoretical question. Is it possible that a non-ionizing radiation can cause significant changes in the structure of a typical DNA molecule. Several mechanisms exist which are responsible for such changes including: (1) structural changes in the molecule due to sound absorption from a high harmonic of the repetition frequency of a pulsed ultrasound radiation; (2) structural changes due to multi-phonon absorption from low harmonics of the repetition frequency; and (3) break-up of the molecule as a consequence of the excitation of collective vibrations. The calculations presented suggest that, should damage to DNA in vitro caused by low-intensity ultrasound be confirmed beyond reasonable doubt, such catastrophic changes in the structure of DNA molecules are more likely to arise as a result of their collective modes rather than from a localizable breakup of some hydrogen bonds. (ERB)

  12. Free energy reconstruction from nonequilibrium single-molecule pulling experiments

    E-Print Network [OSTI]

    Weeks, Eric R.

    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

  13. Interacting dark resonances with plasmonic meta-molecules

    SciTech Connect (OSTI)

    Jha, Pankaj K.; Mrejen, Michael; Kim, Jeongmin; Wu, Chihhui; Yin, Xiaobo; Wang, Yuan [NSF Nanoscale Science and Engineering Center (NSEC), 5130 Etcheverry Hall, University of California, Berkeley, California 94720 (United States); Zhang, Xiang, E-mail: xiang@berkeley.edu [NSF Nanoscale Science and Engineering Center (NSEC), 5130 Etcheverry Hall, University of California, Berkeley, California 94720 (United States); Materials Science Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720 (United States)

    2014-09-15T23:59:59.000Z

    Dark state physics has led to a variety of remarkable phenomena in atomic physics, quantum optics, and information theory. Here, we investigate interacting dark resonance type physics in multi-layered plasmonic meta-molecules. We theoretically demonstrate that these plasmonic meta-molecules exhibit sub-natural spectral response, analogous to conventional atomic four-level configuration, by manipulating the evanescent coupling between the bright and dark elements (plasmonic atoms). Using cascaded coupling, we show nearly 4-fold reduction in linewidth of the hybridized resonance compared to a resonantly excited single bright plasmonic atom with same absorbance. In addition, we engineered the geometry of the meta-molecules to realize efficient intramolecular excitation transfer with nearly 80%, on resonant excitation, of the total absorption being localized at the second dark plasmonic atom. An analytical description of the spectral response of the structure is presented with full electrodynamics simulations to corroborate our results. Such multilayered meta-molecules can bring a new dimension to higher quality factor plasmonic resonance, efficient excitation transfer, wavelength demultiplexing, and enhanced non-linearity at nanoscale.

  14. Electrostatic Control of Ions and Molecules in Nanofluidic Transistors

    E-Print Network [OSTI]

    Yang, Peidong

    Electrostatic Control of Ions and Molecules in Nanofluidic Transistors Rohit Karnik,,| Rong Fan report a nanofluidic transistor based on a metal-oxide-solution (MOSol) system that is similar to a metal the ionic conductance. Our results illustrate the efficacy of field-effect control in nanofluidics, which

  15. aligned hydrogen molecules: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    aligned hydrogen molecules First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Interference effects in...

  16. Structure and dynamics of C60 molecules on Au(111)

    SciTech Connect (OSTI)

    Shin, Heekeun [Penn State University; Schwarze, A [Penn State University; Diehl, R D [Penn State University; Pussi, K [Lappeenranta University of Technology; Colombier, A [Universite de Lorraine; Gaudry, E. [Universite de Lorraine; Ledieu, J [Universite de Lorraine; McGuirk, G M [Universite de Lorraine; Serkovic Loli, L N [Universite de Lorraine; Fournee, V [Universite de Lorraine; Wang, Lin-Lin [Ames Laboratory; Schull, G [Universite de Strasbourg; Berndt, R [Christian-Albrechts-Universitt zu Kiel

    2014-06-01T23:59:59.000Z

    Earlier studies of C60 adsorption on Au(111) reported many interesting and complex features. We have performed coordinated low-energy electron diffraction, scanning tunneling microscopy (STM), and density functional theory studies to elucidate some of the details of the monolayer commensurate (2?3 2?3)R30 phase. We have identified the adsorption geometries of the two states that image as dim and bright in STM. These consist of a C60 molecule with a hexagon side down in a vacancy (hex-vac) and a C60 molecule with a carbon-carbon 6:6 bond down on a top site (6:6-top), respectively. We have studied the detailed geometries of these states and find that there is little distortion of the C60 molecules, but there is a rearrangement of the substrate near the C60 molecules. The two types of molecules differ in height, by about 0.7 , which accounts for most of the difference in their contrast in the STM images. The monolayer displays dynamical behavior, in which the molecules flip from bright to dim, and vice versa. We interpret this flipping as the result of the diffusion of vacancies in the surface layers of the substrate. Our measurements of the dynamics of this flipping from one state to the other indicate that the activation energy is 0.66 0.03 eV for flips that involve nearest-neighbor C60 molecules, and 0.93 0.03 for more distant flips. Based on calculated activation energies for vacancies diffusing in Au, we interpret these to be a result of surface vacancy diffusion and bulk vacancy diffusion. These results are compared to the similar system of Ag(111)-(2?3 2?3)R30-C60. In both systems, the formation of the commensurate C60 monolayer produces a large number of vacancies in the top substrate layer that are highly mobile, effectively melting the interfacial metal layer at temperatures well below their normal melting temperatures.

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

    SciTech Connect (OSTI)

    Iancu, Violeta

    2006-08-01T23:59:59.000Z

    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

  18. Federal Student Aid Penalties for Drug Convictions Students convicted of a federal or state offense or possessing illegal drugs that occurred while they were

    E-Print Network [OSTI]

    Sadeh, Norman M.

    offense or possessing illegal drugs that occurred while they were receiving federal student aid should convictions for conspiring to sell drugs.) Possession of Sale of illegal Illegal drugs drugs 1st offense 1

  19. Cation trapping by cellular acidic compartments: Beyond the concept of lysosomotropic drugs

    SciTech Connect (OSTI)

    Marceau, Franois, E-mail: francois.marceau@crchul.ulaval.ca [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada)] [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada); Bawolak, Marie-Thrse [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada)] [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada); Lodge, Robert [Centre de recherche en infectiologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada)] [Centre de recherche en infectiologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada); Bouthillier, Johanne; Gagn-Henley, Anglique [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada)] [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada); Gaudreault, Ren C. [Unit des Biotechnologies et de Bioingnierie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1L 3L5 (Canada)] [Unit des Biotechnologies et de Bioingnierie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1L 3L5 (Canada); Morissette, Guillaume [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada)] [Centre de recherche en rhumatologie et immunologie, Centre Hospitalier Universitaire de Qubec, Qubec QC, Canada G1V 4G2 (Canada)

    2012-02-15T23:59:59.000Z

    Lysosomotropic cationic drugs are known to concentrate in acidic cell compartments due to low retro-diffusion of the protonated molecule (ion trapping); they draw water by an osmotic mechanism, leading to a vacuolar response. Several aspects of this phenomenon were recently reexamined. (1) The proton pump vacuolar (V)-ATPase is the driving force of cationic drug uptake and ensuing vacuolization. In quantitative transport experiments, V-ATPase inhibitors, such as bafilomycin A1, greatly reduced the uptake of cationic drugs and released them in preloaded cells. (2) Pigmented or fluorescent amines are effectively present in a concentrated form in the large vacuoles. (3) Consistent with V-ATPase expression in trans-Golgi, lysosomes and endosomes, a fraction of the vacuoles is consistently labeled with trans-Golgi markers and protein secretion and endocytosis are often inhibited in vacuolar cells. (4) Macroautophagic signaling (accumulation of lipidated and membrane-bound LC3 II) and labeling of the large vacuoles by the autophagy effector LC3 were consistently observed in cells, precisely at incubation periods and amine concentrations that cause vacuolization. Vacuoles also exhibit late endosome/lysosome markers, because they may originate from such organelles or because macroautophagosomes fuse with lysosomes. Autophagosome persistence is likely due to the lack of resolution of autophagy, rather than to nutritional deprivation. (5) Increased lipophilicity decreases the threshold concentration for the vacuolar and autophagic cytopathology, because simple diffusion into cells is limiting. (6) A still unexplained mitotic arrest is consistently observed in cells loaded with amines. An extended recognition of relevant clinical situations is proposed for local or systemic drug administration.

  20. Dipole Interaction Mediated Laser Cooling of Polar Molecules to Ultra-cold Temperatures

    E-Print Network [OSTI]

    Sebastian D. Huber; Hans Peter Bchler

    2012-05-13T23:59:59.000Z

    We present a method to design a finite decay rate for excited rotational states in polar molecules. The setup is based on a hybrid system of polar molecules with atoms driven into a Rydberg state. The atoms and molecules are coupled via the strong dipolar exchange interaction between two rotation levels of the polar molecule and two Rydberg states. Such a controllable decay rate opens the way to optically pump the hyperfine levels of polar molecules and it enables the application of conventional laser cooling techniques for cooling polar molecules into quantum degeneracy.

  1. Coherent radiation from neutral molecules moving above a grating

    E-Print Network [OSTI]

    Alexey Belyanin; Federico Capasso; Vitaly Kocharovsky; Vladimir Kocharovsky

    2001-10-10T23:59:59.000Z

    We predict and study the quantum-electrodynamical effect of parametric self-induced excitation of a molecule moving above the dielectric or conducting medium with periodic grating. In this case the radiation reaction force modulates the molecular transition frequency which results in a parametric instability of dipole oscillations even from the level of quantum or thermal fluctuations. The present mechanism of instability of electrically neutral molecules is different from that of the well-known Smith-Purcell and transition radiation in which a moving charge and its oscillating image create an oscillating dipole. We show that parametrically excited molecular bunches can produce an easily detectable coherent radiation flux of up to a microwatt.

  2. Nonlinear behavior of vibrating molecules on suspended graphene waveguides

    E-Print Network [OSTI]

    Banerjee, Amrita

    2015-01-01T23:59:59.000Z

    Suspended graphene waveguides were deposited on micron-scale periodic metal (plasmonic) structures. Raman scattering of test molecules (B. Megaterium), deposited on the waveguides' surface, exhibited azimuthal cycles upon rotation: at these micron scales, spontaneous Raman ought to be independent of phase matching conditions. In addition, we observed angular-selective quadratic intensity dependence contrary to the typical linear behavior of spontaneous Raman. The effects were observed at very modest pump laser intensities (<10 MW/cm2 at the sample surface, oftenly used in Raman experiments). We attributed these observations to nonlinear coupling between the vibrating molecules and surface plasmon polariton (SPP) modes at the molecular vibration frequency. It was assessed that the polariton mode propagates through fairly long distances (over 100 microns).

  3. Single molecule thermodynamics of ATP synthesis by F$_1$-ATPase

    E-Print Network [OSTI]

    Shoichi Toyabe; Eiro Muneyuki

    2015-01-16T23:59:59.000Z

    F$_\\mathrm{o}$F$_1$-ATP synthase is a factory for synthesizing ATP in virtually all cells. Its core machinery is the subcomplex F$_1$-motor (F$_1$-ATPase) and performs the reversible mechanochemical coupling. Isolated F$_1$-motor hydrolyzes ATP, which is accompanied by unidirectional rotation of its central $\\gamma$-shaft. When a strong opposing torque is imposed, the $\\gamma$-shaft rotates in the opposite direction and drives the F$_1$-motor to synthesize ATP. This mechanical-to-chemical free-energy transduction is the final and central step of the multistep cellular ATP-synthetic pathway. Here, we determined the amount of mechanical work exploited by the F$_1$-motor to synthesize an ATP molecule during forced rotations using methodology combining a nonequilibrium theory and single molecule measurements of responses to external torque. We found that the internal dissipation of the motor is negligible even during rotations far from a quasistatic process.

  4. Apparatus and method of determining molecular weight of large molecules

    DOE Patents [OSTI]

    Fuerstenau, S.; Benner, W.H.; Madden, N.M.; Searles, W.

    1998-06-23T23:59:59.000Z

    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 {minus}} 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. 14 figs.

  5. Apparatus and method of determining molecular weight of large molecules

    DOE Patents [OSTI]

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

    1998-01-01T23:59:59.000Z

    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.

  6. Prospects for Doppler cooling of three-electronic-level molecules

    SciTech Connect (OSTI)

    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

    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.

  7. Density Functional Theory with Dissipation: Transport through Single Molecules

    SciTech Connect (OSTI)

    Kieron Burke

    2012-04-30T23:59:59.000Z

    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.

  8. Geographical Variation in Selection, from Phenotypes to Molecules

    E-Print Network [OSTI]

    Kelly, John K.

    2006-04-01T23:59:59.000Z

    vol. 167, no. 4 the american naturalist april 2006 #1; Geographical Variation in Selection, from Phenotypes to Molecules John K. Kelly* Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence, Kansas 66045 Submitted June 6...- nomic regions that harbor important loci, those respon- 488 The American Naturalist Figure 4: Fraction of ZnS values that reject neutrality as a function of for different parameter combinations of the two-deme model withV /VG n asymmetric migration...

  9. Polymer and small molecule based hybrid light source

    DOE Patents [OSTI]

    Choong, Vi-En (Carlsbad, CA); Choulis, Stelios (Nuremberg, DE); Krummacher, Benjamin Claus (Regensburg, DE); Mathai, Mathew (Monroeville, PA); So, Franky (Gainesville, FL)

    2010-03-16T23:59:59.000Z

    An organic electroluminescent device, includes: a substrate; a hole-injecting electrode (anode) coated over the substrate; a hole injection layer coated over the anode; a hole transporting layer coated over the hole injection layer; a polymer based light emitting layer, coated over the hole transporting layer; a small molecule based light emitting layer, thermally evaporated over the polymer based light emitting layer; and an electron-injecting electrode (cathode) deposited over the electroluminescent polymer layer.

  10. Aerosolized Delivery of Antifungal Agents

    E-Print Network [OSTI]

    Le, Jennifer; Schiller, Daryl S.

    2010-01-01T23:59:59.000Z

    toxicities, such as cough, which is a common adverse effecttension, can greatly influence the occurrence of cough.Induction of cough can occur when the osmolality is less

  11. Nanowires and Nanostructures That Grow Like Polymer Molecules

    SciTech Connect (OSTI)

    Shaw, Santosh [Iowa State University; Cademartiri, Ludovico [Ames Laboratory

    2013-09-20T23:59:59.000Z

    Unique properties (e.g., rubber elasticity, viscoelasticity, folding, reptation) determine the utility of polymer molecules and derive from their morphology (i.e., one-dimensional connectivity and large aspect ratios) and flexibility. Crystals do not display similar properties because they have smaller aspect ratios, they are rigid, and they are often too large and heavy to be colloidally stable. We argue, with the support of recent experimental studies, that these limitations are not fundamental and that they might be overcome by growth processes that mimic polymerization. Furthermore, we (i) discuss the similarities between crystallization and polymerization, (ii) critically review the existing experimental evidence of polymer-like growth kinetic and behavior in crystals and nanostructures, and (iii) propose heuristic guidelines for the synthesis of polymer-like crystals and assemblies. Understanding these anisotropic materials at the boundary between molecules and solids will determine whether we can confer the unique properties of polymer molecules to crystals, expanding them with topology, dynamics, and information and not just tuning them with size.

  12. Complex organic molecules in protostellar environments in the SKA era

    E-Print Network [OSTI]

    Codella, C; Fontani, F; Jimnez-Serra, I; Caselli, P; Ceccarelli, C; Palumbo, M E; Lpez-Sepulcre, A; Beltrn, M T; Lefloch, B; Brucato, J R; Viti, S; Testi, L

    2014-01-01T23:59:59.000Z

    Molecular complexity builds up at each step of the Sun-like star formation process, starting from simple molecules and ending up in large polyatomic species. Complex organic molecules (COMs; such as methyl formate, HCOOCH$_3$, dymethyl ether, CH$_3$OCH$_3$, formamide, NH$_2$CHO, or glycoaldehyde, HCOCH$_2$OH) are formed in all the components of the star formation recipe (e.g. pre-stellar cores, hot-corinos, circumstellar disks, shocks induced by fast jets), due to ice grain mantle sublimation or sputtering as well as gas-phase reactions. Understanding in great detail the involved processes is likely the only way to predict the ultimate molecular complexity reached in the ISM, as the detection of large molecules is increasingly more difficult with the increase of the number of atoms constituting them. Thanks to the recent spectacular progress of astronomical observations, due to the Herschel (sub-mm and IR), IRAM and SMA (mm and sub-mm), and NRAO (cm) telescopes, an enormous activity is being developed in the ...

  13. Continuous Flow Liquid Microjunction Surface Sampling Probe Connected On-line with HPLC/MS for Spatially Resolved Analysis of Small Molecules and Proteins

    SciTech Connect (OSTI)

    Van Berkel, Gary J [ORNL; Kertesz, Vilmos [ORNL

    2013-01-01T23:59:59.000Z

    RATIONALE: A continuous flow liquid microjunction surface sampling probe extracts soluble material from surfaces for direct ionization and detection by MS. Demonstrated here is the on-line coupling of such a probe with HPLC/MS enabling extraction, separation and detection of small molecules and proteins from surfaces in a spatially resolved (~0.5 mm diameter spots) manner. Methods: A continuous flow liquid microjunction surface sampling probe was connected to a 6-port, 2-position valve for extract collection and injection to an HPLC column. A QTRAP 5500 hybrid triple quadrupole linear ion trap equipped with a Turbo V ion source operated in positive ESI mode was used for all experiments. System operation was tested with extraction, separation and detection of propranolol and associated metabolites from drug dosed tissues and proteins from dried sheep blood spots on paper. Results: Confirmed in the tissue were the parent drug and two different hydroxypropranolol glucuronides. The mass spectrometric response for these compounds from different locations in the liver showed an increase with increasing extraction time (5, 20 and 40 s extractions). For on-line separation and detection/identification of extracted proteins from dried sheep blood spots, two major protein peaks dominated the chromatogram and could be correlated with the expected masses for the hemoglobin and chains. Conclusions: Spatially resolved sampling, separation, and detection of small molecules and proteins from surfaces can be accomplished using a continuous flow liquid microjunction surface sampling probe coupled on-line with HPLC/MS detection.

  14. This Is Your Data on Drugs: Lessons Computer Security Can Learn From The Drug War

    E-Print Network [OSTI]

    Sadeh, Norman M.

    policy surrounding computer security. 1. INTRODUCTION The last three years have seen a growing amount in using observed market prices to draw conclu- sions about illicit drugs, such as marijuana, cocaine

  15. Attitudes toward the integration of smoking cessation treatment into drug abuse clinics.

    E-Print Network [OSTI]

    2007-01-01T23:59:59.000Z

    Direct Care Workforce in the National Drug Abuse Treatmentdependence treatment into drug abuse care reduces thesecare settings but not yet in independent drug abuse treatment

  16. A Juarez drug lord saved my life. Confessions of an accidental narco

    E-Print Network [OSTI]

    Cruz Rosas, Monica

    2013-01-01T23:59:59.000Z

    Cruz Rosas A Juarez drug lord saved my life Confessions ofarrest someone involved in drug trafficking, they make sureviolent years of the Mexican drug war. Five armed soldiers

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

    SciTech Connect (OSTI)

    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

    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.

  18. Research paper Drug diffusion and binding in ionizable interpenetrating networks

    E-Print Network [OSTI]

    Peppas, Nicholas A.

    Research paper Drug diffusion and binding in ionizable interpenetrating networks from poly) (PVA), poly(acrylic acid) (PAA), and their interpenetrating networks (IPNs) were prepared using by measuring their equilibrium polymer volume fraction, equilibrium swelling ratio, and mesh size. Drug

  19. Optimization of preclinical profiling operations in drug discovery

    E-Print Network [OSTI]

    Heiney, John P. (John Patrick)

    2007-01-01T23:59:59.000Z

    In early-stage drug discovery, thousands of compounds must be tested using in vitro assays to determine their exposure and safety characteristics. This data is used to guide the selection of potential drug candidates and ...

  20. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Topo II: An Enzyme Target for Antibacterial and Cancer Drugs Print Wednesday, 27 February 2008 00:00 The veil has...

  1. Use of Preventative and Therapeutic Drugs in Show Market Animals

    E-Print Network [OSTI]

    Faries Jr., Floron C.

    2001-03-12T23:59:59.000Z

    Various medicines are used in show market livestock and poultry, but exhibitors must ensure that the carcasses do not contain illegal residues of drugs, chemicals and feed additives. Only approved substances should be used. Illegal uses of drugs...

  2. Takeda Advances Diabetes Drug Development at the ALS

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Takeda Advances Diabetes Drug Development at the ALS Takeda Advances Diabetes Drug Development at the ALS Print Tuesday, 19 May 2015 12:25 Type 2 diabetes mellitus (T2DM),...

  3. Luminal flow amplifies stent-based drug deposition in arterial

    E-Print Network [OSTI]

    Levine, Evan G.

    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 ...

  4. Specific and general binding in arterial drug delivery

    E-Print Network [OSTI]

    Levin, Andrew D. (Andrew David), 1976-

    2005-01-01T23:59:59.000Z

    Drug-eluting stents have emerged as the most effective method for treating restenosis following percutaneous coronary interventions. This thesis investigates how drugs with similar physiochemical properties but different ...

  5. Alignment strategies for drug product process development and manufacturing

    E-Print Network [OSTI]

    Garvin, Christopher John

    2012-01-01T23:59:59.000Z

    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 ...

  6. Gas-phase structures of molecules containing heavy p-block elements

    E-Print Network [OSTI]

    Wann, Derek A

    Gas-phase electron diffraction (GED) is the method of choice for determining the structures of molecules containing between two and 100 atoms, free from intermolecular interaction. However, for many molecules it becomes necessary to augment...

  7. Adsorption States and Mobility of TMAA Molecules on Reduced TiO2...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    States and Mobility of TMAA Molecules on Reduced TiO2(110) Surface. Adsorption States and Mobility of TMAA Molecules on Reduced TiO2(110) Surface. Abstract: Combined scanning...

  8. Phase behavior of disk-coil molecules : from bulk thermodynamics to blends with block copolymers

    E-Print Network [OSTI]

    Kim, Yong-ju

    2013-01-01T23:59:59.000Z

    In this thesis, we explore the phase behavior of discotic molecules in various circumstances. We first study the thermodynamics of disk-coil molecules. The system shows rich phase behavior as a function of the relative ...

  9. Targeting of nanoparticles to cell adhesion molecules for potential immune therapy

    E-Print Network [OSTI]

    Chittasupho, Chuda

    2010-12-10T23:59:59.000Z

    Cell adhesion molecules including leukocyte function associated antigen-1 (LFA-1) and intercellular adhesion molecule-1 (ICAM-1) play an important role in regulating inflammatory responses. For circulating leukocytes to ...

  10. A Multi-State Single-Molecule Switch Actuated by Rotation of...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Multi-State Single-Molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage. A Multi-State Single-Molecule Switch Actuated by Rotation of an...

  11. A distribution-based method to resolve single-molecule Frster resonance energy transfer observations

    E-Print Network [OSTI]

    Backovi?, Mihailo; Price, E. Shane; Johnson, Carey K.; Ralston, John P.

    2011-04-12T23:59:59.000Z

    We introduce a new approach to analyze single-molecule Frster resonance energy transfer (FRET) data. The method recognizes that FRET efficiencies assumed by traditional ensemble methods are unobservable for single molecules. ...

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

    E-Print Network [OSTI]

    Sen, Yi-Heng

    2012-01-01T23:59:59.000Z

    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 ...

  13. Model-Based Dependability Analysis of Programmable Drug Infusion Pumps

    E-Print Network [OSTI]

    Sankaranarayanan, Sriram

    Model-Based Dependability Analysis of Programmable Drug Infusion Pumps Sriram Sankaranarayanan.lastname@colorado.edu Abstract. Infusion pumps are commonly used in home/hospital care to inject drugs into a patient a case-study involving an infusion pump used to manage pain through the infusion of analgesic drugs

  14. Drug-Free Federal Workplace Testing Implementation Program

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1988-07-29T23:59:59.000Z

    The order provides guidance and policy for the administration, application and implementation of the DOE Drug-free Federal Workplace Plan and other regulations that facilitate the maintenance of a drug-free Federal workplace through the establishment of programs to test for the use of illegal drugs. Chg 1, dated 8-21-92

  15. Similarity Between Obesity and Drug Addiction as Assessed

    E-Print Network [OSTI]

    Homes, Christopher C.

    Similarity Between Obesity and Drug Addiction as Assessed by Neurofunctional Imaging: A Concept. Overeating in obese individuals shares similarities with the loss of control and compulsive drug taking]: "Similarity Between Obesity and Drug Addiction as Assessed by Neurofunctional Imaging: A Concept Review." Wang

  16. Meeting the FDA's Initiative for Protecting the US Drug Supply

    E-Print Network [OSTI]

    Brock, David

    Meeting the FDA's Initiative for Protecting the US Drug Supply Tatsuya Inaba Research Affiliate rapidly. Demographic changes, along with a host of new drugs, are causing greater volumes of raw materials. To achieve these goals for the public good, the Food and Drug Administration (FDA) and individual States

  17. 1. Introduction 2. Apicoplast as a drug target

    E-Print Network [OSTI]

    McFadden, Geoff

    1. Introduction 2. Apicoplast as a drug target 3. Conclusion 4. Expert opinion Review Targeting an excellent drug target. Areas covered: This review focuses on the biological role of the apicoplast in the erythrocytic life cycle and what that reveals about existing drug targets. We also discuss the future

  18. DIVISION OF DRUG ABUSE CONTROL A Project Evaluation

    E-Print Network [OSTI]

    Touretzky, David S.

    L,: . -'" -- . : NARCONON 1/1 DIVISION OF DRUG ABUSE CONTROL FA-48-72 74-007 75-009 A Project. In Relation to the Stated Objectives of the Division of Drug Abuse Control's Application .......... II ........... Appendix C - NARCONON - Division of Drug Abuse Control Contract .................... Appendix D - Job

  19. Samples of Drug Testing Language Memorandum for Human Resources File

    E-Print Network [OSTI]

    Almor, Amit

    Samples of Drug Testing Language Memorandum for Human Resources File DATE: TO: Employee FROM: Supervisor RE: Drug Testing As you know, the position that you have been selected for requires that you pass a pre-employment drug and alcohol test. In addition to the pre-employment test, you will also be subject

  20. NARCSim An Agent-Based Illegal Drug Market Daniela Romano

    E-Print Network [OSTI]

    Romano, Daniela

    NARCSim An Agent-Based Illegal Drug Market Simulation Daniela Romano Computer Science University.Richmond@sheffield.ac.uk Abstract-- Combined forces interventions in the UK's illegal drug market can be designed and evaluated using a serious game, where the illegal drug market can be simulated using an Agent- Based Model

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

    E-Print Network [OSTI]

    Chau, Ying

    2005-01-01T23:59:59.000Z

    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 ...

  2. Media's Positive and Negative Frames in Reporting Celebrity Deaths From Illegal Drug Overdoses Versus Prescription Drug Overdoses

    E-Print Network [OSTI]

    Wood, Michelle

    2011-12-31T23:59:59.000Z

    This study compared the celebrity illegal drug overdose deaths of River Phoenix, Chris Farley, and Brad Renfro to the prescription drug overdose deaths of Anna Nicole Smith, Heath Ledger, and Brittany Murphy. This research used quantitative...

  3. GENTLE IONISATION AND VIOLENT BREAK-UP OF MOLECULES USING SOFT X-RAYS

    E-Print Network [OSTI]

    Bapat, Bhas

    GENTLE IONISATION AND VIOLENT BREAK-UP OF MOLECULES USING SOFT X-RAYS Bhas Bapat PRL, Ahmedabad RRCAT Indore, June 2012 BHAS BAPAT (PRL, AHMEDABAD) BREAK-UP OF MOLECULES USING SOFT X-RAYS RRCAT INDORE INVESTIGATED RECENT RESULTS BHAS BAPAT (PRL, AHMEDABAD) BREAK-UP OF MOLECULES USING SOFT X-RAYS RRCAT INDORE

  4. Relativistic density functional theory modeling of plutonium and americium higher oxide molecules

    E-Print Network [OSTI]

    Titov, Anatoly

    Relativistic density functional theory modeling of plutonium and americium higher oxide molecules of plutonium and americium higher oxide molecules Andri Zaitsevskii,1,2,a) Nikolai S. Mosyagin,2,3 Anatoly V of plutonium and americium higher oxide molecules (actinide oxidation states VI through VIII) by two

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

    E-Print Network [OSTI]

    Heddleston, Thomas Reed

    2012-01-01T23:59:59.000Z

    reputation-2009-2). Carter, Jimmy. 1977. Drug Abuse Messagea presidential candidate in 1976, Jimmy Carter even adopted

  6. Optically generated ultrasound for enhanced drug delivery

    DOE Patents [OSTI]

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

    2002-01-01T23:59:59.000Z

    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.

  7. Novel nuclear magnetic resonance techniques for studying biological molecules

    SciTech Connect (OSTI)

    Laws, David D.

    2000-06-01T23:59:59.000Z

    Over the fifty-five year history of Nuclear Magnetic Resonance (NMR), considerable progress has been made in the development of techniques for studying the structure, function, and dynamics of biological molecules. The majority of this research has involved the development of multi-dimensional NMR experiments for studying molecules in solution, although in recent years a number of groups have begun to explore NMR methods for studying biological systems in the solid-state. Despite this new effort, a need still exists for the development of techniques that improve sensitivity, maximize information, and take advantage of all the NMR interactions available in biological molecules. In this dissertation, a variety of novel NMR techniques for studying biomolecules are discussed. A method for determining backbone ({phi}/{psi}) dihedral angles by comparing experimentally determined {sup 13}C{sub a}, chemical-shift anisotropies with theoretical calculations is presented, along with a brief description of the theory behind chemical-shift computation in proteins and peptides. The utility of the Spin-Polarization Induced Nuclear Overhauser Effect (SPINOE) to selectively enhance NMR signals in solution is examined in a variety of systems, as are methods for extracting structural information from cross-relaxation rates that can be measured in SPINOE experiments. Techniques for the production of supercritical and liquid laser-polarized xenon are discussed, as well as the prospects for using optically pumped xenon as a polarizing solvent. In addition, a detailed study of the structure of PrP 89-143 is presented. PrP 89-143 is a 54 residue fragment of the prion proteins which, upon mutation and aggregation, can induce prion diseases in transgenic mice. Whereas the structure of the wild-type PrP 89-143 is a generally unstructured mixture of {alpha}-helical and {beta}-sheet conformers in the solid state, the aggregates formed from the PrP 89-143 mutants appear to be mostly {beta}-sheet.

  8. Molecular Design of Branched and Binary Molecules at Ordered Interfaces

    SciTech Connect (OSTI)

    Kirsten Larson Genson

    2005-12-27T23:59:59.000Z

    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.

  9. Advances in Lymphatic Imaging and Drug Delivery

    SciTech Connect (OSTI)

    Nune, Satish K.; Gunda, Padmaja; Majeti, Bharat K.; Thallapally, Praveen K.; Laird, Forrest M.

    2011-09-10T23:59:59.000Z

    Cancer remains the second leading cause of death after heart disease in the US. While metastasized cancers such as breast, prostate, and colon are incurable, before their distant spread, these diseases will have invaded the lymphatic system as a first step in their progression. Hence, proper evaluation of the disease state of the lymphatics which drain a tumor site is crucial to staging and the formation of a treatment plan. Current lymphatic imaging modalities with visible dyes and radionucleotide tracers offer limited sensitivity and poor resolution; however, newer tools using nanocarriers, quantum dots, and magnetic resonance imaging promise to vastly improve the staging of lymphatic spread without needless biopsies. Concurrent with the improvement of lymphatic imaging agents, has been the development of drug carriers that can localize chemotherapy to the lymphatic system, thus improving the treatment of localized disease while minimizing the exposure of healthy organs to cytotoxic drugs. This review will focus on polymeric systems that have been developed for imaging and drug delivery to the lymph system, how these new devices improve upon current technologies, and where further improvement is needed.

  10. Selective laser excitation of oriented molecules in polymer matrices

    SciTech Connect (OSTI)

    Nekrasov, V.V.; Nurmukhametov, R.N.; Starukhin, A.S.; Stanishevskii, I.V.; Shigorin, D.N.; Shul'ga, A.M.

    1987-06-01T23:59:59.000Z

    The features of the fine-structure spectra and polarization fluorescence were studied in selective laser excitation of molecules imbedded in orienting polyethylene (PE) films in this article. Hydroxy derivatives of 9,10-anthraquinone, naphthoquinone, thioindigo and some porphyrins were investigated. The studies were conducted at a temperature of 4.2 K on a DFS-24 spectrometer. Fluorescence was excited by radiation from a tunable dye laser in the region of the purely electron transition. The halfwidth of the exciting laser line was approximately 1 A. The compounds studied exhibit emission band spectra even at 4.2 K with normal excitation in the PE matrices.

  11. Spectroscopic and dynamical studies of highly energized small polyatomic molecules

    SciTech Connect (OSTI)

    Field, R.W.; Silbey, R.J. [Massachusetts Institute of Technology, Cambridge (United States)

    1993-12-01T23:59:59.000Z

    The authors have initiated a program to perform spectroscopic and dynamic studies of small molecules. Large amplitude motions in excited acetylene were discussed along with plans to record the dispersed fluorescence (DF) and the stimulated emission pumping (SEP) spectra. SEP spectra were reported for the formyl radical. A Fourier transform spectrometer was discussed with respect to its ability to probe the structure of radicals. This instrument is capable of performing studies using various techniques such as magnetic rotation spectroscopy and sub-Doppler sideband-OODR Zeman (SOODRZ) spectroscopy.

  12. Model Independence in Two Dimensions and Polarized Cold Dipolar Molecules

    SciTech Connect (OSTI)

    Volosniev, A. G.; Fedorov, D. V.; Jensen, A. S.; Zinner, N. T. [Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)

    2011-06-24T23:59:59.000Z

    We calculate the energy and wave functions of two particles confined to two spatial dimensions interacting via arbitrary anisotropic potentials with negative or zero net volume. The general rigorous analytic expressions are given in the weak coupling limit where universality or model independence are approached. The monopole part of anisotropic potentials is crucial in the universal limit. We illustrate the universality with a system of two arbitrarily polarized cold dipolar molecules in a bilayer. We discuss the transition to universality as a function of polarization and binding energy and compare analytic and numerical results obtained by the stochastic variational method. The universal limit is essentially reached for experimentally accessible strengths.

  13. Stimulated emission of ultraviolet radiation by vapors of complex molecules

    SciTech Connect (OSTI)

    Barkova, L.A.; Gruzinskii, V.V.; Danilova, V.I.; Degtyarenko, K.M.; Kopylova, T.N.; Kuznetsov, A.L.

    1981-08-01T23:59:59.000Z

    Lasing was observed in vapors of new organic compounds: para-terphenyl, 2-phenylbenzoxazole, 2-(n-tolyl) benzoxazole, 2-(n-methoxyphenyl) benzoxazole, 2-(n-dimethylaminophenyl) benzoxazole, 2-biphenylbenzoxazole, 2-(..cap alpha..-naphthyl) benzoxazole, and also 1,4-di(n-phenylethynyl) benzole, and para-quaterphenyl pumped transversely by XeCl excimer laser radiation at lambda/sub p/ = 308 nm. The lasing bands without tuning covered the 330--370 nm range. The shortest-wavelength maximum (333.5 nm) was observed for 2-(n-methoxyphenyl) benzoxazole. An analysis was made of the lasing ability of the molecules.

  14. Bohr model and dimensional scaling analysis of atoms and molecules

    E-Print Network [OSTI]

    Urtekin, Kerim

    2007-04-25T23:59:59.000Z

    with coordinates rho1, z1 and rho2, z2 respectively; the dihedral angle phi between the (rho1,z1) and (rho2,z2) planes remains constant at either phi = pi or phi = 0. The sketch corresponds to confifguration 2 of Fig. 2, with phi = pi... phi = pi or phi = 0. The sketch corresponds to configuration 2 of Fig. 2, with phi = pi. Figure 1 displays the Bohr model for a hydrogen molecule [1, 7, 15], in which two nuclei with charges Z|e| are separated by a fixed distance R (adiabatic...

  15. X(3872): Hadronic Molecules in Effective Field Theory

    E-Print Network [OSTI]

    Mohammad T. AlFiky; Fabrizio Gabbiani; Alexey A. Petrov

    2005-06-24T23:59:59.000Z

    We consider the implications from the possibility that the recently observed state X(3872) is a meson-antimeson molecule. We write an effective Lagrangian consistent with the heavy-quark and chiral symmetries needed to describe X(3872). We claim that if X(3872) is a molecular bound state of D^*0 and anti-D^0 mesons, the heavy-quark symmetry requires the existence of the molecular bound state X_b of B^*0 and anti-B^0 with the mass of 10604 MeV.

  16. Vacuum ultraviolet photoionization and photodissociation of polyatomic molecules and radicals

    SciTech Connect (OSTI)

    Ng, C.Y. [Iowa State Univ., Ames (United States)

    1993-12-01T23:59:59.000Z

    In the past decade, tremendous progress has been made in understanding the photodissociation (PD) dynamics of triatomic molecules. However, the PD study of radicals, especially polyatomic radicals, has remained essentially an unexplored research area. Detailed state-to-state PD cross sections for radicals in the UV and VUV provide challenges not only for dynamical calculations, but also for ab initio quantum chemical studies. The authors have developed a laser based pump-probe apparatus for the measurement of absolute PD cross sections for CH{sub 3}S and HS is summarized.

  17. Energy states of some diatomic molecules: Exact quantization rule approach

    E-Print Network [OSTI]

    Falaye, Babatunde J; Hamzavi, Majid

    2015-01-01T23:59:59.000Z

    In this study, we obtain the approximate analytical solutions of the radial Schr\\"{o}dinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by hypergeometric functions via the functional analysis approach. An extension to rotational-vibrational energy eigenvalues of some diatomic molecules are also presented. It is shown that the calculated energy levels are in good agreement with the ones obtained previously $E_{n\\ell}-D$ (shifted Deng-Fan).

  18. Small-Molecule Inhibition of TNF-alpha

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level:Energy: Grid Integration Redefining What'sis Taking Over Our Instagram Secretary Moniz9MorganYou are here Home »Small SpaceSmall-Molecule

  19. Cooling of a Nanomechanical Resonator in the Presence of a Single Diatomic Molecule

    E-Print Network [OSTI]

    M. Eghbali-Arani; Sh. Barzanjeh; H. Yavari; M. A. Shahzamanian

    2015-02-28T23:59:59.000Z

    We propose a theoretical scheme for coupling a nanomechanical resonator to a single diatomic molecule via microwave cavity mode of a driven LC resonator. We describe the diatomic molecule by a Morse potential and find the corresponding equations of motion of the hybrid system by using Fokker-Planck formalism. Analytical expressions for the effective frequency and the effective damping of the nanomechanical resonator are obtained. We analyze the ground state cooling of the nanomechanical resonator in presence of the diatomic molecule. The results confirm that presence of the molecule improves the cooling process of the mechanical resonator. Finally, the effect of molecule's parameters on the cooling mechanism is studied.

  20. Utility of spatially-resolved atmospheric pressure surface sampling and ionization techniques as alternatives to mass spectrometric imaging (MSI) in drug metabolism

    SciTech Connect (OSTI)

    Blatherwick, Eleanor Q. [University of Warwick, UK; Van Berkel, Gary J [ORNL; Pickup, Kathryn [AstraZeneca R& D Sweden; Johansson, Maria K. [AstraZeneca R& D Sweden; Beaudoin, Marie-Eve [AstraZeneca, USA; Cole, Roderic [ORNL; Day, Jennifer M. [AstraZeneca R& D, UK; Iverson, Suzanne [AstraZeneca R& D Sweden; Wilson, Ian D. [AstraZeneca R& D, UK; Scrivens, James H. [University of Warwick, UK; Weston, Daniel J. [AstraZeneca R& D, UK

    2011-01-01T23:59:59.000Z

    1. Tissue distribution studies of drug molecules play an essential role in the pharmaceutical industry and are commonly undertaken using quantitative whole body autoradiography (QWBA) methods. 2. The growing need for complementary methods to address some scientific gaps around radiography methods has led to increased use of mass spectrometric imaging (MSI) technology over the last 5 to 10 years. More recently, the development of novel mass spectrometric techniques for ambient surface sampling has redefined what can be regarded as fit-for-purpose for MSI in a drug metabolism and disposition arena. 3. Together with a review of these novel alternatives, this paper details the use of two liquid microjunction (LMJ)- based mass spectrometric surface sampling technologies. These approaches are used to provide qualitative determination of parent drug in rat liver tissue slices using liquid extraction surface analysis (LESA) and to assess the performance of a LMJ surface sampling probe (LMJ-SSP) interface for quantitative assessment of parent drug in brain, liver and muscle tissue slices. 4. An assessment of the utility of these spatially-resolved sampling methods is given, showing interdependence between mass spectrometric and QWBA methods, in particular there emerges a reason to question typical MSI workflows for drug metabolism; suggesting the expedient use of profile or region analysis may be more appropriate, rather than generating time-intensive molecular images of the entire tissue section.

  1. Extension of the Isobolographic Approach to Interactions Studies between More than Two Drugs: Illustration

    E-Print Network [OSTI]

    Gelman, Andrew

    received the drugs separately or in various combinations. Drug infusion was stopped at the onset of maximal

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

    SciTech Connect (OSTI)

    Daniela Rodica Radu

    2005-12-19T23:59:59.000Z

    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.

  3. An Scanning Tunneling Microscopy and Photoelectron Spectroscopy Study of Pattern Formation and Molecule Ordering under a Variety of Interactions

    E-Print Network [OSTI]

    Zhu, Yeming

    2013-01-01T23:59:59.000Z

    CO Molecules inside an Anthraquinone comb Network on Cu(111)CO Molecules inside an Anthraquinone Honey- comb Network onformed by deposition of anthraquinone according to Ref. [42

  4. Site-specific labeling of proteins for single-molecule FRET by combining chemical and enzymatic modification

    E-Print Network [OSTI]

    Jager, M; Nir, E; Weiss, S

    2006-01-01T23:59:59.000Z

    Single- molecule protein folding: Diffusion fluorescencefree-energy surface for protein folding with single-moleculeDaggett, V. 2001. Protein folding from a highly disordered

  5. High-throughput scanning confocal microscope for single molecule Chandran R. Sabanayagam, John S. Eid, and Amit Mellera)

    E-Print Network [OSTI]

    Meller, Amit

    High-throughput scanning confocal microscope for single molecule analysis Chandran R. Sabanayagam and probing of single molecules, and an automatic focusing feature that enables the unattended scanning

  6. Electric dipole moments of nanosolvated acid molecules in water clusters

    E-Print Network [OSTI]

    Guggemos, Nicholas; Kresin, Vitaly V

    2015-01-01T23:59:59.000Z

    The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noticeable rise in the dipole moment occurring at $n\\approx5-6$. This size is consistent with predictions for the onset of ionic dissociation. Additionally, a molecular dynamics model suggests that even with a nominally bound impurity an enhanced dipole moment can arise due to the thermal and zero point motion of the proton and the water molecules. The experimental measurements and the calculations draw attention to the importance of fluctuations in defining the polarity of water-based nanoclusters, and generally to the essential role played by motional effects in determining the response of fluxional nanoscale sy...

  7. DEUTERATED MOLECULES IN ORION KL FROM HERSCHEL/HIFI

    SciTech Connect (OSTI)

    Neill, Justin L.; Crockett, Nathan R.; Bergin, Edwin A. [Department of Astronomy, University of Michigan, 500 Church Street, Ann Arbor, MI 48109 (United States); Pearson, John C. [Jet Propulsion Laboratory, Caltech, Pasadena, CA 91109 (United States); Xu, Li-Hong, E-mail: jneill@umich.edu [Department of Physics, Centre for Laser, Atomic, and Molecular Studies (CLAMS), University of New Brunswick, Saint John, New Brunswick E2L 4L5 (Canada)

    2013-11-10T23:59:59.000Z

    We present a comprehensive study of the deuterated molecules detected in the fullband HIFI survey of the Orion Kleinmann-Low nebula (Orion KL) region. Ammonia, formaldehyde, and methanol and their singly deuterated isotopologues are each detected through numerous transitions in this survey with a wide range in optical depths and excitation conditions. In conjunction with a recent study of the abundance of HDO and H{sub 2}O in Orion KL, this study yields the best constraints on deuterium fractionation in an interstellar molecular cloud to date. As previous studies have found, both the Hot Core and Compact Ridge regions within Orion KL contain significant abundances of deuterated molecules, suggesting an origin in cold grain mantles. In the Hot Core, we find that ammonia is roughly a factor of two more fractionated than water. In the Compact Ridge, meanwhile, we find similar deuterium fractionation in water, formaldehyde, and methanol, with D/H ratios of (2-8) 10{sup 3}. The [CH{sub 2}DOH]/[CH{sub 3}OD] ratio in the Compact Ridge is found to be 1.2 0.3. The Hot Core generally has lower deuterium fractionation than the Compact Ridge, suggesting a slightly warmer origin, or a greater contribution from warm gas phase chemistry.

  8. Angle-resolved effective potentials for disk-shaped molecules

    E-Print Network [OSTI]

    Thomas Heinemann; Karol Palczynski; Joachim Dzubiella; Sabine H. L. Klapp

    2014-10-22T23:59:59.000Z

    We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in atomistically-resolved molecular dynamics (MD) computer simulations. Throughout this study we focus on disk-like molecules such as coronene. To develop the methods we focus on integrating out the van-der-Waals and intramolecular interactions, while electrostatic charge contributions are neglected. The resulting coarse-grained pair potential reveals a strong temperature and angle dependence. In the next step we fit the numerical data with various Gay-Berne-like potentials to be used in more efficient simulations on larger scales. The quality of the resulting coarse-grained results is evaluated by comparing their pair and many-body structure as well as some thermodynamic quantities self-consistently to the outcome of atomistic MD simulations of many particle systems. We find that angle-resolved potentials are essential not only to accurately describe crystal structures but also for fluid systems where simple isotropic potentials start to fail already for low to moderate packing fractions. Further, in describing these states it is crucial to take into account the pronounced temperature dependence arising in selected pair configurations due to bending fluctuations.

  9. Molecule fragmentation at the Dresden EBIS-A

    SciTech Connect (OSTI)

    Kreller, M.; Zschornack, G.; Kentsch, U.; Heller, R. [Institute of Applied Physics, Dresden University of Technology, 01062 Dresden (Germany); DREEBIT GmbH, 01109 Dresden (Germany); FZ Dresden-Rossendorf, Institute of Ion-Beam Physics and Materials Research, 01328 Dresden (Germany)

    2008-02-15T23:59:59.000Z

    We report on molecule fragmentation measurements of propane in high dense electron beams of a room-temperature electron beam ion source, the so-called Dresden EBIS-A. After fragmentation of propane molecules in the electron beam the fragments were continuously extracted and q/A separated by a bifocal dipole magnet. Fragmentation spectra were measured at working gas pressures of 10{sup -9} mbar up to 10{sup -8} mbar, electron currents of 29 mA up to 75 mA, and electron energies of 11 keV up to 15 keV. Thereby all possible stoichiometric ratios of propane fragments were detected. At low electron beam currents the ion current output of the CH{sub x}{sup +} (x=0-3) and the C{sub 2}H{sub x}{sup +} (x=0-5) fragments is nearly identically. At higher electron currents the CH{sub x}{sup +} (x=0-3) peaks dominate the spectra and the ratio between the C{sup +} peak and CH{sub x}{sup +} (x=0-3) peaks increases from 2:1 to 3:1. It was shown that the working gas pressure has no significant influence on the fragment distribution but on the total ion current.

  10. Complete information below if not found on receipt #2 National Drug Code

    E-Print Network [OSTI]

    Aalberts, Daniel P.

    Complete information below if not found on receipt #2 National Drug Code Drug Name___________________________Drug Supply 5. National Drug Code (NDC) 6. Name of drug and strength 7. DAW code (if applicable) 8. Amount paid Tape Prescription Receipt #1 Here No Staples DRUG CLAIM FORM 1. Please type or print clearly

  11. Transport properties of individual C{sub 60}-molecules

    SciTech Connect (OSTI)

    Granton, G. [Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany)] [Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany); Seiler, C.; Evers, F. [Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany) [Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany); Center for Functional Nanostructures, Karlsruhe Institute of Technology, Campus South, D-76131 Karlsruhe (Germany); Institut fr Theorie der Kondensierten Materie, Karlsruhe Institute of Technology, Campus South, D-76128 Karlsruhe (Germany); Bagrets, A. [Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany) [Institute of Nanotechnology, Karlsruhe Institute of Technology, Campus North, D-76128 Karlsruhe (Germany); Steinbuch Center for Supercomputing, Karlsruhe Institute of Technology, D-76128 Karlsruhe (Germany); Venkataraman, L. [Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States)] [Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States)

    2013-12-21T23:59:59.000Z

    Electrical and thermal transport properties of C{sub 60} molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C{sub 60} with a tendency to promote the ?sp{sup 2}-hybridization into an ?sp{sup 3}-type one. Transport in these junctions is primarily through an unoccupied molecular orbital that is partly hybridized with the Au, which results in splitting the degeneracy of the lowest unoccupied molecular orbital triplet. The transmission through these junctions, however, cannot be modeled by a single Lorentzian resonance, as our results show evidence of quantum interference between an occupied and an unoccupied orbital. The interference results in a suppression of conductance around the Fermi energy. Our numerical findings are readily analyzed analytically within a simple two-level model.

  12. Power dissipation in a single molecule junction: Tracking energy levels

    E-Print Network [OSTI]

    Yaghoob Naimi; Javad Vahedi

    2014-12-05T23:59:59.000Z

    Motivated by recent work [Lee et al. Nature {\\bf 489}, 209 (2013)], on asymmetry features of heat dissipation in the electrodes of molecular junctions, we put forward an idea as a result of heat dissipation in the electrodes. Based on tight-binding model and a generalized Green's function formalism, we describe the conditions under which heat dissipation shows symmetry characteristic and does not depend on the bias polarity. We also show the power dissipated in the junction can be used to detect which energy levels of molecule junction play more or less role in the transmission process. We present this idea by studying a simple toy model and Au-$C_{60}$-Au junction.

  13. Gaussian Process Model for Collision Dynamics of Complex Molecules

    E-Print Network [OSTI]

    Cui, Jie

    2015-01-01T23:59:59.000Z

    We show that a Gaussian Process model can be combined with a small number of scattering calculations to provide an accurate multi-dimensional dependence of scattering observables on the experimentally controllable parameters (such as the collision energy, temperature or external fields) as well as the potential energy surface parameters. This can be used for solving the inverse scattering problem, the prediction of collision properties of a specific molecular system based on the information for another molecule, the efficient calculation of thermally averaged observables and for reducing the error of the molecular dynamics calculations by averaging over the potential energy surface variations. We show that, trained by a combination of classical and quantum dynamics calculations, the model provides an accurate description of the scattering cross sections, even near scattering resonances. In this case, the classical calculations stabilize the model against uncertainties arising from wildly varying correlations ...

  14. Reaction mechanism studies of unsaturated molecules using photofragment translational spectroscopy

    SciTech Connect (OSTI)

    Longfellow, C.A. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.

    1996-05-01T23:59:59.000Z

    A number of molecules have been studied using the technique of photofragment translational spectroscopy. In Chapter One a brief introduction to the experimental technique is given. In Chapter Two the infrared multiphoton dissociation (IRMPD) of acetic acid is discussed. Carbon dioxide and methane were observed for the first time as products from dissociation under collisionless conditions. Chapter Three relates an IRMPD experiment of hexafluoropropene. The predominant channel produces CFCF{sub 3} or C{sub 2}F{sub 4} and CF{sub 2}, with the heavier species undergoing further dissociation to two CF{sub 2} fragments. In Chapter Four the ultraviolet (UV) dissociation of hexafluoropropene is investigated. Chapter Five explores the IRMPD of octafluoro-1-butene and octafluoro-2-butene.

  15. Non-linear irreversible thermodynamics of single-molecule experiments

    E-Print Network [OSTI]

    Santamaria-Holek, I; Hidalgo-Soria, M; Perez-Madrid, A

    2015-01-01T23:59:59.000Z

    Irreversible thermodynamics of single-molecule experiments subject to external constraining forces of a mechanical nature is presented. Extending Onsager's formalism to the non-linear case of systems under non-equilibrium external constraints, we are able to calculate the entropy production and the general non-linear kinetic equations for the variables involved. In particular, we analyze the case of RNA stretching protocols obtaining critical oscillations between di?erent con?gurational states when forced by external means to remain in the unstable region of its free-energy landscape, as observed in experiments. We also calculate the entropy produced during these hopping events, and show how resonant phenomena in stretching experiments of single RNA macromolecules may arise. We also calculate the hopping rates using Kramer's approach obtaining a good comparison with experiments.

  16. Long DNA molecule as a pseudoscalar liquid crystal

    E-Print Network [OSTI]

    K. G. Petrosyan; Chin-Kun Hu

    2009-05-13T23:59:59.000Z

    We show that a long DNA molecule can form a novel condensed phase of matter, the pseudoscalar liquid crystal, that consists of aperiodically ordered DNA fragments in right-handed B and left-handed Z forms. We discuss the possibility of transformation of B-DNA into Z-DNA and vice versa via first-order phase transitions as well as transformations from the phase with zero total chirality into pure B- or Z-DNA samples through second-order phase transitions. The presented minimalistic phenomenological model describes the pseudoscalar liquid crystal phase of DNA and the phase transition phenomena. We point out to a possibility that a pseudoscalar liquid nano-crystal can be assembled via DNA-programming.

  17. Transport behavior of water molecules through two-dimensional nanopores

    SciTech Connect (OSTI)

    Zhu, Chongqin; Li, Hui; Meng, Sheng, E-mail: smeng@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2014-11-14T23:59:59.000Z

    Water transport through a two-dimensional nanoporous membrane has attracted increasing attention in recent years thanks to great demands in water purification and desalination applications. However, few studies have been reported on the microscopic mechanisms of water transport through structured nanopores, especially at the atomistic scale. Here we investigate the microstructure of water flow through two-dimensional model graphene membrane containing a variety of nanopores of different size by using molecular dynamics simulations. Our results clearly indicate that the continuum flow transits to discrete molecular flow patterns with decreasing pore sizes. While for pores with a diameter ?15 water flux exhibits a linear dependence on the pore area, a nonlinear relationship between water flux and pore area has been identified for smaller pores. We attribute this deviation from linear behavior to the presence of discrete water flow, which is strongly influenced by the water-membrane interaction and hydrogen bonding between water molecules.

  18. Isotope effect in tunnelling ionization of neutral hydrogen molecules

    E-Print Network [OSTI]

    Wang, X; Atia-Tul-Noor, A; Hu, B T; Kielpinski, D; Sang, R T; Litvinyuk, I V

    2015-01-01T23:59:59.000Z

    It has been recently predicted theoretically that due to nuclear motion light and heavy hydrogen molecules exposed to strong electric field should exhibit substantially different tunneling ionization rates (O.I. Tolstikhin, H.J. Worner and T. Morishita, Phys. Rev. A 87, 041401(R) (2013) [1]). We studied that isotope effect experimentally by measuring relative ionization yields for each species in a mixed H2/D2 gas jet interacting with intense femtosecond laser pulses. In a reaction microscope apparatus we detected ionic fragments from all contributing channels (single ionization, dissociation, and sequential double ionization) and determined the ratio of total single ionization yields for H2 and D2. The measured ratio agrees quantitatively with the prediction of the generalized weak-field asymptotic theory in an apparent failure of the frozen-nuclei approximation.

  19. 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]

    Cheng, Wei-Woon Susan

    2009-01-01T23:59:59.000Z

    TL A Comparison of Injection Drug Users (IDU) vs. Non-IDU inDISSERTATIO Sociodemographic and Drug Use Characteristics,and Motivations for Drug Use among HIV-Seronegative,

  20. Drug addiction is a common problem in this country, especially for adolescents. The detrimental effects of exposure to addictive drugs during adolescence continue to

    E-Print Network [OSTI]

    Minnesota, University of

    Background Drug addiction is a common problem in this country, especially for adolescents. The detrimental effects of exposure to addictive drugs during adolescence continue to affect individuals throughout their lifetimes (Yucel, Lubman, Solowlj & Brewer, 2007). Understanding the nature of drug

  1. Alcohol, Drugs, and Accident Prevention (RC-371/-571) Course Description The role of alcohol and drugs and their relationship to accident causation will be examined. The problem

    E-Print Network [OSTI]

    Wu, Mingshen

    Alcohol, Drugs, and Accident Prevention (RC-371/-571) Course Description The role of alcohol and drugs and their relationship to accident causation will be examined. The problem of alcoholism and drug

  2. Title: Drug and Alcohol Policies --Drug-Free Workplace Code: 1-300-020

    E-Print Network [OSTI]

    Huang, Jianyu

    -free workplace, and, in the case of grantees who are individuals, by requiring each individual to certify to receiving a contract or grant from a federal agency. All grantees who fail to meet the drug-free workplace of the Act. Grantees are not required to make a certification in order to continue receiving funds under

  3. Drugs offshore: companies stepping up fight against hidden adversary

    SciTech Connect (OSTI)

    Redden, J.

    1986-01-01T23:59:59.000Z

    Oil companies worldwide are effectively fighting a growing nemesis, drug and alcohol abuse on offshore installations. It is estimated that companies are losing millions of dollars in lost productivity, accidents, and thefts caused by on-the-job use of illegal drugs. Some of the measures being employed to combat the use of such drugs, e.g., tight control, better communications, diversions for employees, and the use of sniffer dogs, are discussed.

  4. Higher-order nonclassical properties of atom-molecule Bose-Einstein Condensate

    E-Print Network [OSTI]

    Sandip Kumar Giri; Kishore Thapliyal; Biswajit Sen; Anirban Pathak

    2014-07-07T23:59:59.000Z

    The transient quantum statistical properties of the atoms and molecules in an atom-molecule BEC system are investigated by obtaining a third-order perturbative solution of the Heisenberg's equations of motion corresponding to the Hamiltonian of an atom-molecule BEC system where two atoms can collide to form a molecule. Time dependent quantities like two boson correlation, entanglement, squeezing, antibunching, etc., are computed and their properties are compared. It is established that atom-molecule BEC system is highly nonclassical as lower-order and higher-order squeezing and antibunching in pure (atomic and molecular) modes, squeezing and antibunching in compound mode and lower-order and higher-order entanglement in compound mode can be observed in the atom-molecule BEC system. Exact numerical results are also reported and analytic results obtained using the perturbative technique are shown to coincide with the exact numerical results.

  5. Progress toward a first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

    E-Print Network [OSTI]

    and synthesis of molecules for pharmaceuticals, agrochemicals, flavors and, more recently, in supramolecular

  6. Computational Flow Chart for Indentifying Hit Molecules for a Target Protein Protein-Ligand (PL) complex as input

    E-Print Network [OSTI]

    Jayaram, Bhyravabotla

    Computational Flow Chart for Indentifying Hit Molecules for a Target Protein Case A Protein Predict Binding Energy of the PL Complex Scanning single molecule uploaded Scanning million molecules calculated parameters of the protein Predict binding energy of the new molecule for the same protein

  7. antithyroid drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  8. antidiabetic drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  9. antiretroviral drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  10. acute cutaneous drug: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  11. antipsychotic drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  12. adverse drug events: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  13. adverse drug event: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  14. antiepileptic drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  15. antiarrhythmic drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  16. antiinflammatory drugs nsaids: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  17. acute drug intoxication: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  18. adhd drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  19. antihypertensive drug therapy: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    EVIDENCE BASED DRUG THERAPY RESOURCE CiteSeer Summary: Management of acute and chronic gout is challenging in the setting of chronic kidney disease (CKD). Common gout treatments...

  20. alternative drug interaction: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Brenda Fenton 230 The Crystal Structures of Psoralen Cross-linked DNAs: Drug-dependent Formation of Biology and Medicine Websites Summary: 12;The Crystal Structures of Psoralen...

  1. Food and Drug Administration White Oak Campus Environmental Stewardshi...

    Office of Environmental Management (EM)

    Stewardship and Cost Savings FEMP ESPC Success Story on water conservation and green energy at the Food and Drug Administration (FDA) White Oak Campus....

  2. antimalarial drug artemisinin: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Isolation of Artemisinin as Antimalarial Drugs from Artemisia annua L. Cultivated in Indonesia CiteSeer Summary: Abstract-- Malaria disease is endemic in developing countries like...

  3. act drug policies: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of alcoholic beverages. These standards conform to state and federal laws. The policy described in this brochure pertains to alcohol and other drug use behaviors in...

  4. anticancer drug analysis: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    or preclinical development. Preeti Singh Sisodiya 2012-01-01 68 Analysis: Why Drug Porn Isn't Exciting Anymore By TED HESSON Computer Technologies and Information Sciences...

  5. Drug representatives: Giving you lunch or stealing your soul?

    E-Print Network [OSTI]

    Higgins, Steven P

    2007-01-01T23:59:59.000Z

    with pharmaceutical representatives are too useful topharmaceutical sales representatives. JAMA. 1995 Apr 26;273(Drug representatives: Giving you lunch or stealing your

  6. Revealing a Novel Mode of Action for an Osteoporosis Drug

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to APS Science Highlights rss feed Revealing a Novel Mode of Action for an Osteoporosis Drug August 13, 2014 Bookmark and Share Schematic of mechanical testing apparatus...

  7. anticancer drug levels: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Summary: Summary.-The effects of hormone and drug treatments on plasma prolactin (PRL) levels and mammary tumour growth were investigated in rats bearing continuously...

  8. antipsychotic drug treatment: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    prognosis. ... Scott, Alexander Wesley 2010-01-01 45 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  9. antihypertensive drug treatment: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    prognosis. ... Scott, Alexander Wesley 2010-01-01 28 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  10. anticancer drug treatment: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    prognosis. ... Scott, Alexander Wesley 2010-01-01 48 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  11. animal drugs change: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to many antibiotics. In an increasing number of cases, vancomycin is the only treatment drug that remains effective. Because E. faecium was untreatable with practically all...

  12. animal drug availability: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    to many antibiotics. In an increasing number of cases, vancomycin is the only treatment drug that remains effective. Because E. faecium was untreatable with practically all...

  13. antidepressant drug treatment: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    prognosis. ... Scott, Alexander Wesley 2010-01-01 50 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  14. antiretroviral drug exposure: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    SKILLS AQUIRED THROUGH Auerbach, Scott M. 2 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  15. antiretroviral drugs arvs: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    on (more) Wilson, Kinsley Rose 2009-01-01 4 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  16. antiretroviral drug combination: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    carrying various combinations Ahlers, Guenter 3 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  17. antidepressant drug design: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ylenedioxymethamphetamine (MDMA) also known as Ecstasy is a common recreational drug of abuse and reports of abuse of tricyclic antidepressants are also known. We report two cases...

  18. Skeletal muscle biomechanics drives intramuscular transport of locally delivered drugs

    E-Print Network [OSTI]

    Wu, Peter I-Kung

    2007-01-01T23:59:59.000Z

    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 ...

  19. Intermittent Preventive Treatment (IPT) and the spread of drug ...

    E-Print Network [OSTI]

    2014-12-25T23:59:59.000Z

    drug resistant malaria. Miranda I. Teboh-Ewungkem, Olivia Prosper, Katharine Gurski, Carrie A. Manore, Angela Peace, and. Zhilan Feng. Abstract Intermittent...

  20. In silico modeling to predict drug-induced phospholipidosis

    SciTech Connect (OSTI)

    Choi, Sydney S.; Kim, Jae S.; Valerio, Luis G., E-mail: luis.valerio@fda.hhs.gov; Sadrieh, Nakissa

    2013-06-01T23:59:59.000Z

    Drug-induced phospholipidosis (DIPL) is a preclinical finding during pharmaceutical drug development that has implications on the course of drug development and regulatory safety review. A principal characteristic of drugs inducing DIPL is known to be a cationic amphiphilic structure. This provides evidence for a structure-based explanation and opportunity to analyze properties and structures of drugs with the histopathologic findings for DIPL. In previous work from the FDA, in silico quantitative structureactivity relationship (QSAR) modeling using machine learning approaches has shown promise with a large dataset of drugs but included unconfirmed data as well. In this study, we report the construction and validation of a battery of complementary in silico QSAR models using the FDA's updated database on phospholipidosis, new algorithms and predictive technologies, and in particular, we address high performance with a high-confidence dataset. The results of our modeling for DIPL include rigorous external validation tests showing 8081% concordance. Furthermore, the predictive performance characteristics include models with high sensitivity and specificity, in most cases above ? 80% leading to desired high negative and positive predictivity. These models are intended to be utilized for regulatory toxicology applied science needs in screening new drugs for DIPL. - Highlights: New in silico models for predicting drug-induced phospholipidosis (DIPL) are described. The training set data in the models is derived from the FDA's phospholipidosis database. We find excellent predictivity values of the models based on external validation. The models can support drug screening and regulatory decision-making on DIPL.

  1. Transdermal microconduits by microscission for drug delivery and sample acquisition

    E-Print Network [OSTI]

    Gonzalez, Salvador

    Background Painless, rapid, controlled, minimally invasive molecular transport across human skin for drug delivery and analyte acquisition is of widespread interest. Creation of microconduits through the stratum corneum ...

  2. Detection of illegal drugs using passive infrared sensing

    SciTech Connect (OSTI)

    Bennett, C.L.; Carter, M.R.; Fields, D.J.

    1996-04-12T23:59:59.000Z

    This report summarizes results on experiments testing the feasibility of detecting illegal drugs using passive infrared spectroscopy in the 8-13 micrometer spectral band.

  3. antimalarial drug development: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the solubility data supporting intended decision-making? 12;Tablet Tipple, Brett 30 Assessing the impact of tumor evolution on oncology drug development and commercialization MIT...

  4. antidepressant drug development: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the solubility data supporting intended decision-making? 12;Tablet Tipple, Brett 39 Assessing the impact of tumor evolution on oncology drug development and commercialization MIT...

  5. avoiding drug development: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the solubility data supporting intended decision-making? 12;Tablet Tipple, Brett 23 Assessing the impact of tumor evolution on oncology drug development and commercialization MIT...

  6. Interstellar C2 Molecule as Seen in HST/STIS Data

    E-Print Network [OSTI]

    Marcin Dyrka; Bogdan Wszo?ek; Micha l Pawlikowski

    2006-07-10T23:59:59.000Z

    Carbon chains are sometimes considered as possible carriers of some diffuse interstellar bands. Spectroscopic observations in UV band carried by spectrometer STIS fed with HST, give us the possibility to detect many interstellar molecules. We focused our attention on C2 molecule and we detected it in spectra of three reddened stars (HD27778, HD147933, HD207198). Interstellar molecule C2 was detected as a set of absorption lines around 2313 angstroms.

  7. Matrix Infrared Spectroscopic and Computational Investigations of Novel Small Uranium Containing Molecules - Final Technical Report

    SciTech Connect (OSTI)

    Andrews, Lester

    2014-10-17T23:59:59.000Z

    Direct reactions of f-element uranium, thorium and lanthanide metal atoms were investigated with small molecules. These metal atoms were generated by laser ablation and mixed with the reagent molecules then condensed with noble gases at 4K. The products were analyzed by absorption of infrared light to measure vibrational frequencies which were confirmed by quantum chemical calculations. We have learned more about the reactivity of uranium atoms with common molecules, which will aid in the develolpment of further applications of uranium.

  8. Polyatomic candidates for cooling of molecules with lasers from simple theoretical concepts

    E-Print Network [OSTI]

    Isaev, Timur

    2015-01-01T23:59:59.000Z

    We have outlined a rational approach to identify polyatomic molecules that appear to be promising candidates for direct Doppler cooling with lasers. Explicit numerical calculations for structures and Franck--Condon factors of selected representatives indicates high potential for laser-cooling of such molecules for even opening up the third spatial dimension for ultra-cold molecules generated by direct Doppler cooling with lasers.

  9. Single-Molecule Triplet-State Photon Antibunching at Room Temperature...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Antibunching at Room Temperature. Abstract: We have demonstrated probing single-molecule metal-to-ligand charge transfer (MLCT) dynamics at room temperature. Using photon...

  10. Focus on Function: Single Molecule RNA Enzymology Mark A. Ditzler,1

    E-Print Network [OSTI]

    Walter, Nils G.

    revealed surprising heterogeneity not evident from ensemble approaches. Still, many fundamental questions of our understanding of RNA catalysis at the single molecule level and discusses the existing challenges

  11. Intracellular drug distribution-based targeting: Exploiting lysosomes to enhance the selectivity of drugs towards cancer cells

    E-Print Network [OSTI]

    Ndolo, Rosemary A.

    2012-08-31T23:59:59.000Z

    was found to induce marked tumor regression. The discovery of nitrogen mustard as a novel anticancer drug resulted in a great deal of optimism that cancer could finally be cured. A burst of research activity to develop new anticancer drugs therefore... of activity against normal cells. Indeed, many novel anticancer agents continue to be identified, but few find clinical utility due to unacceptable toxicity [17], a clear indicator that there is a need for a screening approach that can identify potent drugs...

  12. Drug interactions evaluation: An integrated part of risk assessment of therapeutics

    SciTech Connect (OSTI)

    Zhang, Lei; Reynolds, Kellie S.; Zhao, Ping [Office of Clinical Pharmacology, Office of Translational Sciences, Center for Drug Evaluation and Research, U.S. Food and Drug Administration, Building 51, Room 3188, 10903 New Hampshire Avenue, Silver Spring, MD 20993 (United States); Huang, Shiew-Mei, E-mail: shiewmei.huang@fda.hhs.go [Office of Clinical Pharmacology, Office of Translational Sciences, Center for Drug Evaluation and Research, U.S. Food and Drug Administration, Building 51, Room 3188, 10903 New Hampshire Avenue, Silver Spring, MD 20993 (United States)

    2010-03-01T23:59:59.000Z

    Pharmacokinetic drug interactions can lead to serious adverse events or decreased drug efficacy. The evaluation of a new molecular entity's (NME's) drug-drug interaction potential is an integral part of risk assessment during drug development and regulatory review. Alteration of activities of enzymes or transporters involved in the absorption, distribution, metabolism, or excretion of a new molecular entity by concomitant drugs may alter drug exposure, which can impact response (safety or efficacy). The recent Food and Drug Administration (FDA) draft drug interaction guidance ( (http://www.fda.gov/downloads/Drugs/GuidanceComplianceRegulatoryInformation/Guidances/ucm072101.pdf)) highlights the methodologies and criteria that may be used to guide drug interaction evaluation by industry and regulatory agencies and to construct informative labeling for health practitioner and patients. In addition, the Food and Drug Administration established a 'Drug Development and Drug Interactions' website to provide up-to-date information regarding evaluation of drug interactions ( (http://www.fda.gov/Drugs/DevelopmentApprovalProcess/DevelopmentResources/DrugInteractionsLabeling/ucm080499.htm)). This review summarizes key elements in the FDA drug interaction guidance and new scientific developments that can guide the evaluation of drug-drug interactions during the drug development process.

  13. Regulatory aspects of oncology drug safety evaluation: Past practice, current issues, and the challenge of new drugs

    SciTech Connect (OSTI)

    Rosenfeldt, Hans, E-mail: hans.rosenfeldt@fda.hhs.go [Division of Drug Oncology Products, Food and Drug Administration, 10903 New Hampshire Avenue, Silver Spring MD, 20993 (United States); Kropp, Timothy; Benson, Kimberly [Division of Drug Oncology Products, Food and Drug Administration, 10903 New Hampshire Avenue, Silver Spring MD, 20993 (United States); Ricci, M. Stacey [Division of Biologic Oncology Products, Food and Drug Administration, 10903 New Hampshire Avenue, Silver Spring MD, 20993 (United States); McGuinn, W. David; Verbois, S. Leigh [Division of Drug Oncology Products, Food and Drug Administration, 10903 New Hampshire Avenue, Silver Spring MD, 20993 (United States)

    2010-03-01T23:59:59.000Z

    The drug development of new anti-cancer agents is streamlined in response to the urgency of bringing effective drugs to market for patients with limited life expectancy. FDA's regulation of oncology drugs has evolved from the practices set forth in Arnold Lehman's seminal work published in the 1950s through the current drafting of a new International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) safety guidance for anti-cancer drug nonclinical evaluations. The ICH combines the efforts of the regulatory authorities of Europe, Japan, and the United States and the pharmaceutical industry from these three regions to streamline the scientific and technical aspects of drug development. The recent development of new oncology drug classes with novel mechanisms of action has improved survival rates for some cancers but also brings new challenges for safety evaluation. Here we present the legacy of Lehman and colleagues in the context of past and present oncology drug development practices and focus on some of the current issues at the center of an evolving harmonization process that will generate a new safety guidance for oncology drugs, ICH S9. The purpose of this new guidance will be to facilitate oncology drug development on a global scale by standardizing regional safety requirements.

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

    E-Print Network [OSTI]

    Heddleston, Thomas Reed

    2012-01-01T23:59:59.000Z

    Policy Reform: How an Illegal Safer Injection Room Led toof African-Americans became illegal, the rise of punitiveby wealthy whites, such as illegal prescription drug use by

  15. Drug delivery by organ-specific immunoliposomes

    SciTech Connect (OSTI)

    Maruyama, Kazuo; Mori, Atsuhide; Hunag, Leaf (Tennessee Univ., Knoxville, TN (USA). Dept. of Biochemistry); Kennel, S.J. (Oak Ridge National Lab., TN (USA))

    1990-01-01T23:59:59.000Z

    Monoclonal antibodies highly specific to the mouse pulmonary endothelial cells were conjugated to liposomes. The resulting immunoliposomes showed high levels of lung accumulation when injected intravenously into mice. Optimal target binding and retention were achieved if the lipid composition included ganglioside GM{sub 1} to reduce the uptake of immunoliposomes by the reticuloendothelial system. Details of the construction and optimization of these organ-specific immunoliposomes are reviewed. The drug delivery potential of this novel liposome system was demonstrated in an experimental pulmonary metastasis model. Immunoliposomes containing a lipophilic prodrug of deoxyfluorouridine effectively prolonged the survival time of the tumor-bearing mice. This and other therapeutic applications of the immunoliposomes are discussed. 25 refs., 5 figs.

  16. Matrix tablets are drug delivery devices that release a water-soluble drug over an extended period of time. Such matrix tablets are formulated from mixtures of drug, polymer, and excipient

    E-Print Network [OSTI]

    Hinow, Peter

    Summary Matrix tablets are drug delivery devices that release a water-soluble drug over an extended period of time. Such matrix tablets are formulated from mixtures of drug, polymer, and excipient powders variation in the drug release profile of the tablet. While fabrication of experimental tablets

  17. Elastic free-energy of the edge of an open lipid bilayer based on the interactions of its constituent molecules

    E-Print Network [OSTI]

    Meisam Asgari; Aisa Biria

    2015-02-17T23:59:59.000Z

    Lipid-bilayers are the fundamental constituents of the walls of most living cells and lipid vesicles, giving them shape and compartment. The formation and growing of pores in a lipid bilayer have attracted considerable attention from an energetic point of view in recent years. Such pores permit targeted delivery of drugs and genes to the cell, and regulate the concentration of various molecules within the cell. The formation of such pores is caused by various reasons such as changes in cell environment, mechanical stress or thermal fluctuations. Understanding the energy and elastic behaviour of a lipid-bilayer edge is crucial for controlling the formation and growth of such pores. In the present work, the interactions in the molecular level are used to obtain the free energy of the edge of an open lipid bilayer. The resulted free-energy density includes terms associated with flexural and torsional energies of the edge, in addition to a line-tension contribution. The line tension, elastic moduli, and spontaneous normal and geodesic curvatures of the edge are obtained as functions of molecular distribution, molecular dimensions, cutoff distance, and the interaction strength. These parameters are further analyzed by implementing a soft-core interaction potential in the microphysical model. The dependence of the elastic free-energy of the edge to the size of the pore is reinvestigated through an illustrative example, and the results are found to be in agreement with the previous observations.

  18. Free energy of the edge of an open lipid bilayer based on the interactions of its constituent molecules

    E-Print Network [OSTI]

    Meisam Asgari; Aisa Biria

    2015-04-05T23:59:59.000Z

    Lipid-bilayers are the fundamental constituents of the walls of most living cells and lipid vesicles, giving them shape and compartment. The formation and growing of pores in a lipid bilayer have attracted considerable attention from an energetic point of view in recent years. Such pores permit targeted delivery of drugs and genes to the cell, and regulate the concentration of various molecules within the cell. The formation of such pores is caused by various reasons such as changes in cell environment, mechanical stress or thermal fluctuations. Understanding the energy and elastic behaviour of a lipid-bilayer edge is crucial for controlling the formation and growth of such pores. In the present work, the interactions in the molecular level are used to obtain the free energy of the edge of an open lipid bilayer. The resulted free-energy density includes terms associated with flexural and torsional energies of the edge, in addition to a line-tension contribution. The line tension, elastic moduli, and spontaneous normal and geodesic curvatures of the edge are obtained as functions of molecular distribution, molecular dimensions, cutoff distance, and the interaction strength. These parameters are further analyzed by implementing a soft-core interaction potential in the microphysical model. The dependence of the elastic free-energy of the edge to the size of the pore is reinvestigated through an illustrative example, and the results are found to be in agreement with the previous observations.

  19. Studies Relevent to Catalytic Activation Co & other small Molecules

    SciTech Connect (OSTI)

    Ford, Peter C

    2005-02-22T23:59:59.000Z

    Detailed annual and triannual reports describing the progress accomplished during the tenure of this grant were filed with the Program Manager for Catalysis at the Office of Basic Energy Sciences. To avoid unnecessary duplication, the present report will provide a brief overview of the research areas that were sponsored by this grant and list the resulting publications and theses based on this DOE supported research. The scientific personnel participating in (and trained by) this grant's research are also listed. Research carried out under this DOE grant was largely concerned with the mechanisms of the homogeneous catalytic and photocatalytic activation of small molecules such as carbon monoxide, dihydrogen and various hydrocarbons. Much of the more recent effort has focused on the dynamics and mechanisms of reactions relevant to substrate carbonylations by homogeneous organometallic catalysts. A wide range of modern investigative techniques were employed, including quantitative fast reaction methodologies such as time-resolved optical (TRO) and time-resolved infrared (TRIR) spectroscopy and stopped flow kinetics. Although somewhat diverse, this research falls within the scope of the long-term objective of applying quantitative techniques to elucidate the dynamics and understand the principles of mechanisms relevant to the selective and efficient catalytic conversions of fundamental feedstocks to higher value materials.

  20. Spectroscopy, Thermochemistry, and Reactivity of Lanthanide and Actinide Molecules

    SciTech Connect (OSTI)

    Morse, Michael D.; Armentrout, Peter B.

    2012-08-16T23:59:59.000Z

    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.

  1. Open quantum system approach to single-molecule spectroscopy

    E-Print Network [OSTI]

    Adrian A. Budini

    2009-02-23T23:59:59.000Z

    In this paper, single-molecule spectroscopy experiments based on continuous laser excitation are characterized through an open quantum system approach. The evolution of the fluorophore system follows from an effective Hamiltonian microscopic dynamic where its characteristic parameters, i.e., its electric dipole, transition frequency, and Rabi frequency, as well as the quantization of the background electromagnetic field and their mutual interaction, are defined in an extended Hilbert space associated to the different configurational states of the local nano-environment. After tracing out the electromagnetic field and the configurational states, the fluorophore density matrix is written in terms of a Lindblad rate equation. Observables associated to the scattered laser field, like optical spectrum, intensity-intensity correlation, and photon-counting statistics, are obtained from a quantum-electrodynamic calculation also based on the effective microscopic dynamic. In contrast with stochastic models, this approach allows to describe in a unified way both the full quantum nature of the scattered laser field as well as the classical nature of the environment fluctuations. By analyzing different processes such as spectral diffusion, lifetime fluctuations, and light assisted processes, we exemplify the power of the present approach.

  2. The origin of complex organic molecules in prestellar cores

    E-Print Network [OSTI]

    Vastel, Charlotte; Lefloch, Bertrand; Bachiller, Raphael

    2014-01-01T23:59:59.000Z

    Complex organic molecules (COMs) have been detected in a variety of environments, including cold prestellar cores. Given the low temperature of these objects, these last detections challenge existing models. We report here new observations towards the prestellar core L1544. They are based on an unbiased spectral survey of the 3mm band at the IRAM-30m telescope, as part of the Large Program ASAI. The observations allow us to provide the full census of the oxygen bearing COMs in this source. We detected tricarbon monoxide, methanol, acetaldehyde, formic acid, ketene, and propyne with abundances varying from 5e-11 to 6e-9. The non-LTE analysis of the methanol lines shows that they are likely emitted at the border of the core, at a radius of ~8000 AU where T~10 K and nH2~2e4 cm-3. Previous works have shown that water vapour is enhanced in the same region because of the photodesorption of water ices. We propose that a non-thermal desorption mechanism is also responsible for the observed emission of methanol and CO...

  3. NMR studies of molecules in liquid crystals and graphite

    SciTech Connect (OSTI)

    Rosen, M.E.

    1992-06-01T23:59:59.000Z

    NMR experiments to measure proton dipole couplings were performed on a series of n-alkanes (n-hexane through n-decane) dissolved in nematic liquid crystals. Computer modeling of the experimental NMR-spectra was done using several different models for intermolecular interactions in these systems. The model of Photinos et al. was found to be best in describing the intermolecular interactions in these systems and can provide a statistical picture of the conformation and orientation of the alkane molecules in their partially-oriented environment. Order parameters and conformational distributions for the alkanes can be calculated from the modeling. The alkanes are found to have conformational distributions very much like those found in liquid alkanes. Proton NMR spectra of tetrahydrofuran (THF) intercalated in two graphite intercalation compounds were also measured. Computer simulations of these spectra provide a picture of THF in the constrained environment between the graphene layers where the THF is oriented at a particular angle, can translate and rotate freely, but does not appear to pseudorotate.

  4. Measurement of the Formation Rate of Muonic Hydrogen Molecules

    E-Print Network [OSTI]

    Andreev, V A; Carey, R M; Case, T A; Clayton, S M; Crowe, K M; Deutsch, J; Egger, J; Freedman, S J; Ganzha, V A; Gorringe, T; Gray, F E; Hertzog, D W; Hildebrandt, M; Kammel, P; Kiburg, B; Knaack, S; Kravtsov, P A; Krivshich, A G; Lauss, B; Lynch, K R; Maev, E M; Maev, O E; Mulhauser, F; Petitjean, C; Petrov, G E; Prieels, R; Schapkin, G N; Semenchuk, G G; Soroka, M A; Tishchenko, V; Vasilyev, A A; Vorobyov, A A; Vznuzdaev, M E; Winter, P

    2015-01-01T23:59:59.000Z

    Background: The rate \\lambda_pp\\mu\\ characterizes the formation of pp\\mu\\ molecules in collisions of muonic p\\mu\\ atoms with hydrogen. In measurements of the basic weak muon capture reaction on the proton to determine the pseudoscalar coupling g_P, capture occurs from both atomic and molecular states. Thus knowledge of \\lambda_pp\\mu\\ is required for a correct interpretation of these experiments. Purpose: Recently the MuCap experiment has measured the capture rate \\Lambda_S from the singlet p\\mu\\ atom, employing a low density active target to suppress pp\\mu\\ formation (PRL 110, 12504 (2013)). Nevertheless, given the unprecedented precision of this experiment, the existing experimental knowledge in \\lambda_pp\\mu\\ had to be improved. Method: The MuCap experiment derived the weak capture rate from the muon disappearance rate in ultra-pure hydrogen. By doping the hydrogen with 20 ppm of argon, a competing process to pp\\mu\\ formation was introduced, which allowed the extraction of \\lambda_pp\\mu\\ from the observed t...

  5. (WPI-iCeMS) Pure Nano Drugs*

    E-Print Network [OSTI]

    Takada, Shoji

    (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

  6. Drug-Free Federal Workplace Testing Implementation Program

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2012-12-06T23:59:59.000Z

    The subject directive provides requirements and responsibilities for the implementation of a workplace program to test for the use of illegal drugs to facilitate the maintenance of a drug-free Federal workplace. In the course of the revision, the document number will change from DOE O 3792.3 to DOE O 343.1.

  7. Cancer Treatment Using Multiple Chemotheraputic Agents Subject to Drug Resistance

    E-Print Network [OSTI]

    Hanson, Floyd B.

    Cancer Treatment Using Multiple Chemotheraputic Agents Subject to Drug Resistance J. J. Westman-7045 USA Abstract A compartment model for the evolution of cancer subject to multiple chemotherapeutic agents is presented. The formulation accounts for the heterogeneous nature of cancer and drug resistance

  8. Blue MedicareRx (PDP)SM 2012 Comprehensive Drug List

    E-Print Network [OSTI]

    Oklahoma, University of

    Blue MedicareRx (PDP)SM 2012 Comprehensive Drug List PLEASE READ: THIS DOCUMENT CONTAINS DrugList Blue MedicareRx (PDP)SM 2012 Formulary (List of Covered Drugs) DrugList PLEASE READ. Blue MedicareRx (PDP) is a stand-alone prescription drug plan with a Medicare contract offered by HCSC

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

    E-Print Network [OSTI]

    Pennycook, Steve

    Drug-Free Workplace Program UT-B Contracts Sep 2012 Page 1 of 1 drug-free-workplace-ext-sep12 DRUG, 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

  10. Drug Resistance Updates 15 (2012) 9097 Contents lists available at SciVerse ScienceDirect

    E-Print Network [OSTI]

    Levy, Doron

    2012-01-01T23:59:59.000Z

    Drug Resistance Updates 15 (2012) 9097 Contents lists available at SciVerse ScienceDirect Drug Resistance Updates journal homepage: www.elsevier.com/locate/drup The dynamics of drug resistance Park, MD, USA a r t i c l e i n f o Keywords: Drug-dependent/independent resistance Drug scheduling

  11. Alendronate functionalized mesoporous hydroxyapatite nanoparticles for drug delivery

    SciTech Connect (OSTI)

    Li, Dongdong, E-mail: lidongchem@sina.cn [State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012 (China); Zhu, Yuntao; Liang, Zhiqiang [State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012 (China)

    2013-06-01T23:59:59.000Z

    Highlights: ? The synthesized mesoporous hydroxyapatite has nanostructure and bioactivity. ? The materials have high surface area and amino group. ? The materials show higher drug loading and slower release rate than pure HAP. - Abstract: Mesoporous nanosized hydroxyapatite (HAP) functionalized by alendronate (ALN) was synthesized using cationic surfactant CTAB as template. The structural, morphological and textural properties were fully characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR) and N{sub 2} adsorption/desorption. Then the obtained materials were performed as drug delivery carriers using ibuprofen (IBU) as a model drug to investigate their drug storage/release properties in simulated body fluid (SBF). The materials showed relatively slower release rate compared with HAP due to the ionic interaction between -NH{sub 3}{sup +} on the matrix and -COO{sup ?}belongs to IBU. The system provides a new concept for improving the drug loading or slowing down the release rate.

  12. Statistical Agent Based Modelization of the Phenomenon of Drug Abuse

    E-Print Network [OSTI]

    Di Clemente, Riccardo; 10.1038/srep00532

    2012-01-01T23:59:59.000Z

    We introduce a statistical agent based model to describe the phenomenon of drug abuse and its dynamical evolution at the individual and global level. The agents are heterogeneous with respect to their intrinsic inclination to drugs, to their budget attitude and social environment. The various levels of drug use were inspired by the professional description of the phenomenon and this permits a direct comparison with all available data. We show that certain elements have a great importance to start the use of drugs, for example the rare events in the personal experiences which permit to overcame the barrier of drug use occasionally. The analysis of how the system reacts to perturbations is very important to understand its key elements and it provides strategies for effective policy making. The present model represents the first step of a realistic description of this phenomenon and can be easily generalized in various directions.

  13. NRC drug-free workplace plan. Revision 1

    SciTech Connect (OSTI)

    NONE

    1997-11-01T23:59:59.000Z

    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.

  14. Method and apparatus for passive optical dosimeter comprising caged dye molecules

    DOE Patents [OSTI]

    Sandison, David R. (Edgewood, NM)

    2001-07-03T23:59:59.000Z

    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.

  15. H-Bonding Supramolecular Assemblies of PTCDI Molecules on the Au(111) Surface F. Silly,,,|

    E-Print Network [OSTI]

    Castell, Martin

    H-Bonding Supramolecular Assemblies of PTCDI Molecules on the Au(111) Surface M. Mura, F. Silly; and Department of Materials, UniVersity of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom ReceiVed: August 20) calculations, we studied supramolecular assemblies of highly symmetrical rectangular PTCDI molecules on the Au

  16. Ultracold molecules for the masses: evaporative cooling and magneto-optical trapping

    E-Print Network [OSTI]

    Jin, Deborah

    cooling, until now none of these techniques have been applicable to molecules. In this thesis, two majorUltracold molecules for the masses: evaporative cooling and magneto-optical trapping by B. K. Stuhl for the masses: evaporative cooling and magneto-optical trapping written by B. K. Stuhl has been approved

  17. Quantitative SERS Using the Sequestration of Small Molecules Inside Precise Plasmonic Nanoconstructs

    E-Print Network [OSTI]

    Steiner, Ullrich

    for monitoring analytes such as polyaromatic hydrocarbons (PAHs). PAHs are a class of pollutants that need of hydrophobic molecules in general has proved difficult.15 SERS analyses of PAHs have been carried out using, especially water-insoluble analytes, in various environmental matrices. Using a host molecule with a specific

  18. hal-00118788,version3-28Mar2007 Bell-type inequalities for cold heteronuclear molecules

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    not dispose of necessary and sufficient conditions for entanglement characterization. However, detecting particles [10]. In parallel, recent advances in single molecule manipulation and detection open the way molecule by observers placed far apart, so that no comunication between them is possible during

  19. Multi-bit magnetic memory using Fe8 high spin molecules

    E-Print Network [OSTI]

    Keren, Amit

    16 10 17 10 18 10 19 10 20 QTM Magnetic cores Disk file Magnetic bubble Thin film Optical disk IBM molecule behaves independently. #12;8 [Fe8O2(OH)12(C6H15N3)6]Br7(H2O)Br8H2O Fe8 Molecule Iron Carbon

  20. Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    variational energies. The accuracy of the new Monte Carlo energy is approximately equal to that of recentImproved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule Bin Carlo calculation of the nonrelativistic ground-state energy of the hydrogen molecule, without the use

  1. Improved estimates of the total correlation energy in the ground state of the water molecule

    E-Print Network [OSTI]

    Anderson, James B.

    Improved estimates of the total correlation energy in the ground state of the water molecule Arne National Laboratory, Richland, Washington 99352 Received 1 October 1996; accepted 5 February 1997 Two new calculations of the electronic energy of the ground state of the water molecule yield energies lower than those

  2. Group specific internal standard technology (GSIST) for simultaneous identification and quantification of small molecules

    DOE Patents [OSTI]

    Adamec, Jiri; Yang, Wen-Chu; Regnier, Fred E

    2014-01-14T23:59:59.000Z

    Reagents and methods are provided that permit simultaneous analysis of multiple diverse small molecule analytes present in a complex mixture. Samples are labeled with chemically identical but isotopically distince forms of the labeling reagent, and analyzed using mass spectrometry. A single reagent simultaneously derivatizes multiple small molecule analytes having different reactive functional groups.

  3. The benzene molecule as a molecular resonant-tunneling transistor M. Di Ventraa)

    E-Print Network [OSTI]

    Pantelides, Sokrates T.

    The benzene molecule as a molecular resonant-tunneling transistor M. Di Ventraa) and S. T of transport through a benzene-1, 4-dithiolate molecule with a third capacitive terminal gate . We find rectification was demonstrated in 1993.2 More recently, Reed et al. investigated the benzene-1, 4-dithiol rings

  4. Lyapunov instability of rigid diatomic molecules in three dimensions: A simpler method Seungho Choe1

    E-Print Network [OSTI]

    Lee, EokKyun

    Lyapunov instability of rigid diatomic molecules in three dimensions: A simpler method Seungho Choe 2007 We present a method to calculate Lyapunov exponents of rigid diatomic molecules in three dimensions 12N-dimensional phase space . The spectra of Lyapunov exponents are obtained for 32 rigid diatomic

  5. Maswadeh M Hamzah et al. / Drug Invention Today 2010, 2(2),155-159 Drug Invention Today Vol.2.Issue 2.February 2010 155-159

    E-Print Network [OSTI]

    Maswadeh M Hamzah et al. / Drug Invention Today 2010, 2(2),155-159 Drug Invention Today Vol.2.Issue of bioadhesivepolymersforlocalandsystemicdrugdeliveryformulations (1, 2). This is because these polymers can prolong the release of drug from dosage forms of the mucosa adhesive bond strength is essential for the successful application of bioadhesive drug delivery

  6. RIKEN Program for Drug Discovery and Medical Technology PlatformsRIKEN Program for Drug Discovery and Medical Technology Platforms Toshio Goto Program Director (D.Agr.)

    E-Print Network [OSTI]

    Fukai, Tomoki

    RIKEN Program for Drug Discovery and Medical Technology PlatformsRIKEN Program for Drug Discovery-2007, Associate Senior VP, Drug Discovery Research, Astellas. 2007-2009, Adviser, PGXIS. 2009-2010, Special Adviser, RIKEN, and 2010-present, Director, RIKEN Program for Drug Discovery and Medical Technology

  7. Liquids that form due to dynamics of the molecules that depend on the local density

    E-Print Network [OSTI]

    Richard P. Sear

    2015-03-26T23:59:59.000Z

    RNA molecules in living cells form what look like liquid droplets formed by liquid/liquid phase separation. But unlike the molecules in conventional phase separating mixtures, RNA molecules are transported by molecular motors that consume energy and so are out of equilibrium. Motivated by this we consider what sort of simple rules for the dynamics of model mRNA molecules lead to liquid/liquid phase separation. We find that dynamics that slow as the local density of molecules increases, drive the formation of liquids. We also look at the analogous separation of the two blocks of a block copolymer, in which the monomers of one block have dynamics that depend on the local density of monomers of that block. We find that this block condenses and separates from the monomers of the other block. This is a simple model of the out-of-equilibrium domain formation found in the chromatin in the nucleus of cells.

  8. And Justice for All? Racial and Ethnic Disparities in Federal Drug Courts in California and the US

    E-Print Network [OSTI]

    Chen, Elsa; Nomura, Kevin

    2015-01-01T23:59:59.000Z

    Guideline Range of Sentence Drug Of- fense Cat- egorieswith regard to federal drug crime sentences in California.2003 Coef. e (SE) senting drug type, with crack, heroin,

  9. 1. MEDICINAL CHEMISTRY OF A SMALL MOLECULE DRUG LEAD: TAMOXILOG. 2. ELECTRONIC COMMUNICATION THROUGH RUTHENIUM NANOPARTICLES: SYNTHESIS OF CUSTOM LIGANDS AND NANOPARTICLES

    E-Print Network [OSTI]

    Zuckerman, Nathaniel Benjamin

    2012-01-01T23:59:59.000Z

    by irradiation with an LED lamp (I = 12.6 mW/cm 2 ). UV/Vislamp. Cycloreversion of the sample was conducted with a white LED (

  10. Study of the N-terminal domains of MDM2 and MDM4, and their potential for targeting by small-molecule drugs

    E-Print Network [OSTI]

    Sanchez Perez, Maria Concepcion

    2011-11-24T23:59:59.000Z

    attentions. The goal of this project was to establish structural and chemical ground rules for the disruption of the interactions between the N-terminal domains of MDM2/4 and p53, which is an attractive anticancer strategy. In the current work, successful...

  11. 1. MEDICINAL CHEMISTRY OF A SMALL MOLECULE DRUG LEAD: TAMOXILOG. 2. ELECTRONIC COMMUNICATION THROUGH RUTHENIUM NANOPARTICLES: SYNTHESIS OF CUSTOM LIGANDS AND NANOPARTICLES

    E-Print Network [OSTI]

    Zuckerman, Nathaniel Benjamin

    2012-01-01T23:59:59.000Z

    Chem. Commun. 2009, 7230-7232. Zhang, S. ; Chandra, K. L. ;D. Chem. Commun. 2009, 7230-7232. Villuendas, I. ; Parilla,

  12. Ultracold chemistry with alkali-metal-rare-earth molecules

    E-Print Network [OSTI]

    C. Makrides; J. Hazra; G. B. Pradhan; A. Petrov; B. K. Kendrick; T. Gonzlez-Lezana; N. Balakrishnan; S. Kotochigova

    2014-10-28T23:59:59.000Z

    A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\\Sigma^+$)$ \\to ^6$Li$_2(^1\\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li$_2$Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate coefficients by a factor of two. The reaction exoergicity populates vibrational levels as high as $v=19$ of the $^6$Li$_2$ molecule in the limit of zero collision energy. Product vibrational distributions from the close-coupling calculations reveal sensitivity to inclusion of three-body forces in the interaction potential. Overall, the results indicate that a simplified model based on the long-range potential is able to yield reliable values of the total reaction rate coefficient in the ultracold limit but a more rigorous approach based on statistical quantum or quantum close-coupling methods is desirable when product rovibrational distribution is required.

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

    E-Print Network [OSTI]

    Edward, Jonathan M. (Jonathan Mark)

    2008-01-01T23:59:59.000Z

    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 ...

  14. Structure-based drug mechanism study and inhibitor design targeting tuberculosis

    E-Print Network [OSTI]

    Wang, Feng

    2009-05-15T23:59:59.000Z

    The increase of multi-drug resistant and extensively drug resistant tuberculosis (TB) cases makes it urgent to develop a new generation of TB drugs to counter resistance and shorten treatment. Structural biology, which ...

  15. The Drug Evaluation and Classification Program in the state of Texas: a validation study

    E-Print Network [OSTI]

    Walden, Troy Duane

    2005-08-29T23:59:59.000Z

    to determine if the procedures are reliable and whether a drug recognition expert (DRE) can properly apply the DECP procedures to consistently identify the drug category and have that opinion supported by toxicology. A total of 324 enforcement drug influence...

  16. Recovery from drug dependence : experiences of service users in a Christian faith-based agency

    E-Print Network [OSTI]

    Jinadu, Comfort Ablavi

    2012-11-28T23:59:59.000Z

    Research in the field of drug dependence and recovery emphasises the need for more understanding of the concept of recovery from dependent drug use. This study explored the ways in which dependent drug users recover from ...

  17. Phencyclidine Intoxication and Adverse Effects: A Clinical and Pharmacological Review of an Illicit Drug

    E-Print Network [OSTI]

    Bey, Tareg; Patel, Anar

    2007-01-01T23:59:59.000Z

    Management of Poisoning and Drug Overdose. Philadelphia,patterns seen in street drug analysis. Clin Toxicol 1976; 9:Poklis A, Maginn D, Barr JL. Drug findings in Driving Under

  18. Access to drug abuse treatment under Treatment on Demand policy in San Francisco

    E-Print Network [OSTI]

    2007-01-01T23:59:59.000Z

    Wenger, L.D. ; Rosenbaum, M. Drug treatment on demandnot.J. Psychoactive Drugs 19. Yancovitz, S.R. ; Des Jarlais,332. 21. Office of National Drug Control Policy. National

  19. E-Print Network 3.0 - arsenic-based antineoplastic drugs Sample...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Summary: Occupational Exposures to Antineoplastic and Other Hazardous Drugs in Health Care Settings" (http... Group 1 Carcinogens, Chemotherapy Waste and other Hazardous Drug...

  20. E-Print Network 3.0 - antiparasitic drug nitazoxanide Sample...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pg. 1: Eligible Expenses & Documentation Pg. 2: Over-The-Counter Changes due to Health Care Reform Summary: and "reasonable limits" on OTC drugs, please see -http... drugs...

  1. Drug Court Effectiveness: A Review of California Evaluation Reports, 1995-1999

    E-Print Network [OSTI]

    Guydish, Joseph R PhD; Wolfe, Ellen; Tajima, Barbara; Woods, William J

    2006-01-01T23:59:59.000Z

    Evaluation qfthe Oakland Drug Court Afur ?ue Ycan. Onklsnd.39; Journal JP:ydIurclive Drugs 378 - -. ~z. ~. ;- Sa;;n"IDrug Courl::

  2. Magnetically Triggered Nanocomposite Membranes: A Versatile Platform for Triggered Drug Release

    E-Print Network [OSTI]

    Hoare, Todd

    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) ...

  3. Cavity Quantum Electrodynamics with a Single Quantum Dot Coupled to a Photonic Molecule

    E-Print Network [OSTI]

    Arka Majumdar; Armand Rundquist; Michal Bajcsy; Jelena Vu?kovi?

    2012-01-30T23:59:59.000Z

    We demonstrate the effects of cavity quantum electrodynamics for a quantum dot coupled to a photonic molecule, consisting of a pair of coupled photonic crystal cavities. We show anti-crossing between the quantum dot and the two super-modes of the photonic molecule, signifying achievement of the strong coupling regime. From the anti-crossing data, we estimate the contributions of both mode-coupling and intrinsic detuning to the total detuning between the super-modes. Finally, we also show signatures of off-resonant cavity-cavity interaction in the photonic molecule.

  4. Transfer of linear momentum from the quantum vacuum to a magnetochiral molecule

    E-Print Network [OSTI]

    Manuel Donaire; Bart van Tiggelen; Geert Rikken

    2015-03-23T23:59:59.000Z

    In a recent publication [Phys. Rev. Lett. 111, 143602] we have shown using a QED approach that, in the presence of a magnetic field, the quantum vacuum coupled to a chiral molecule provides a kinetic momentum directed along the magnetic field. Here we explain the physical mechanisms which operate in the transfer of momentum from the vacuum to the molecule. We show that the variation of the molecular kinetic energy originates from the magnetic energy associated with the vacuum correction to the magnetization of the molecule. We carry out a semiclassical calculation of the vacuum momentum and compare the result with the QED calculation.

  5. Observation of Bose-Einstein Condensation of Molecules Molecular condensates could lead to a host of new scientific explorations. These

    E-Print Network [OSTI]

    of new scientific explorations. These include quantum gases with anisotropic dipolar interactions, tests-Einstein condensation of molecules was reported by three groups [1-3]. We observed BEC of lithium molecules. When a spin

  6. Orientations of side chains and adsorbed liquid crystal molecules on a rubbed polyimide surface studied by optical second harmonic generation

    E-Print Network [OSTI]

    Zhuang, Xiaowei

    Orientations of side chains and adsorbed liquid crystal molecules on a rubbed polyimide surface on a rubbed side-chain polyimide surface. Both the side chains and the LC molecules appear to be well aligned

  7. Sulfolobus shibatae CCA-adding Enzyme Forms a Tetramer upon Binding Two tRNA Molecules: A

    E-Print Network [OSTI]

    Li, Fang

    Sulfolobus shibatae CCA-adding Enzyme Forms a Tetramer upon Binding Two tRNA Molecules to form a tetramer is induced by the binding of two tRNA molecules. The formation of a tetramer with only

  8. Near Infrared-Sensitive Nanoparticles for Targeted Drug Delivery

    E-Print Network [OSTI]

    Tan, Mei Chee

    The invasive nature and undesirable side-effects related to conventional cancer therapy, such as surgery and chemotherapy, have led to the development of novel drug delivery systems (DDS). A minimally invasive DDS using ...

  9. Cellular responses against DNA damaged by platinum anticancer drugs

    E-Print Network [OSTI]

    Jung, Yongwon, 1977-

    2005-01-01T23:59:59.000Z

    The anticancer activity of platinum-based drugs such as cisplatin, carboplatin, and oxaliplatin is mediated by their ability to attack DNA such that generated adducts trigger numerous cellular responses. A better understanding ...

  10. Needle-free drug delivery using shock wave techniques

    E-Print Network [OSTI]

    Pavlov, Atanas (Atanas Ivanov)

    2006-01-01T23:59:59.000Z

    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 ...

  11. Streamlining data management in drug product commercialization and manufacturing

    E-Print Network [OSTI]

    Anderson, Spencer C. (Spencer Clark)

    2014-01-01T23:59:59.000Z

    Effective execution and alignment of data management across development and manufacturing teams is essential for Amgen's Drug Product Technology group to realize its main goals of shortening the development timeline and ...

  12. A fully implantable intracochlear drug delivery device : development and characterization

    E-Print Network [OSTI]

    Swan, Erin Eileen Leary, 1976-

    2009-01-01T23:59:59.000Z

    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 ...

  13. Near-infrared-actuated devices for remotely controlled drug delivery

    E-Print Network [OSTI]

    Timko, Brian P.

    A reservoir that could be remotely triggered to release a drug would enable the patient or physician to achieve on-demand, reproducible, repeated, and tunable dosing. Such a device would allow precise adjustment of dosage ...

  14. Rethinking drug policy: an integrity preserving compromise position

    E-Print Network [OSTI]

    Crispino, Azzurra

    2006-10-30T23:59:59.000Z

    The "War on Drugs" has been raging for twenty years without resolution. This work attempts to provide a compromise position between the prohibitionists and the legalizers that preserves the integrity of both positions. This compromise position...

  15. Topo II: An Enzyme Target for Antibacterial and Cancer Drugs

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  16. antidiabetic drugs present: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    data to perform a number of econometric studies to assess the health and economic impacts of new drug development and use. I hypothesize that people may obtain several kinds...

  17. Alcohol, Tobacco, and Other Drug Use in Illinois: Prevalence

    E-Print Network [OSTI]

    Illinois at Chicago, University of

    Assessment Program. Rod R. Blagojevich, Governor #12;#12;Alcohol, Tobacco, and Other Drug Use in Illinois by the federal Office of Management and Budget. Theodora Binion-Taylor, Associate Director 100 West Randolph

  18. Noninvasive quantification of drug delivery from an implantable MEMS device

    E-Print Network [OSTI]

    Johnson, Audrey M., 1976-

    2005-01-01T23:59:59.000Z

    (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 ...

  19. adherence drug concentrations: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    abuse.Medication Adherence in HIV seropositive adults was associated with current drug abuseabuse, length of HIV illness, or number of years on HIV medications. 2007-01-01 11...

  20. antiretroviral drug fosamprenavir: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    (0.08 m... Brouwers, Joachim 2006-10-25 3 Antiretroviral HIV treatment and care for injecting drug users: an evidence-based overview Physics Websites Summary: 1...

  1. Biosynthetic engineering for the assembly of better drugs

    E-Print Network [OSTI]

    Yadav, Vikramaditya Ganapati

    2013-01-01T23:59:59.000Z

    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 ...

  2. Stimuli Responsive Polymers for Enhanced Drug Release Applications

    E-Print Network [OSTI]

    Tam, Michael K. C.

    This talk will focus on the development of polymeric nano-structured systems for drug and gene delivery applications. Two major classes of polymer systems will be considered; namely poly(ethylene-oxide-b-propylene-oxide- ...

  3. Annual Report 2010 Department of Drug and Natural Product Synthesis

    E-Print Network [OSTI]

    Compounds University PET-Diagnostics Pharmacy SSAO- Drug University of Inhibitors Research Teaching Appl.730; Category Chemistry; Inorganic&Nuclear: Rank 16/40] B. Datterl, N. Trstner, D. Kucharski, W. Holzer (2010

  4. Pulsatile Drug Delivery System Based on Electrohydrodynamic Method

    E-Print Network [OSTI]

    Zheng, Yi; Hu, Junqiang; Gao, Wenle

    2012-01-01T23:59:59.000Z

    Electrohydrodynamic (EHD) generation, a commonly used method in BioMEMS, plays a significant role in the pulsatile drug delivery system for a decade. In this paper, an EHD based drug delivery system is well designed, which can be used to generate a single drug droplet as small as 2.83 nL in 8.5 ms with a total device of 2\\times2\\times3 mm^3, and an external supplied voltage of 1500 V. Theoretically, we derive the expressions for the size and the formation time of a droplet generated by EHD method, while taking into account the drug supply rate, properties of liquid, gap between two electrodes, nozzle size, and charged droplet neutralization. This work proves a repeatable, stable and controllable droplet generation and delivery system based on EHD method experimentally as well as theoretically.

  5. Microcapsule drug delivery device for treatment of glioblastoma multiforme

    E-Print Network [OSTI]

    Scott, Alexander Wesley

    2010-01-01T23:59:59.000Z

    Controlled-release drug delivery systems are capable of treating debilitating diseases, including cancer. Brain cancer, in particular glioblastoma multiforme (GBM), is an extremely invasive cancer with a dismal prognosis. ...

  6. A Key Target for Diabetes Drugs | Advanced Photon Source

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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,...

  7. Bioresponsive Mesoporous Silica Nanoparticles for Triggered Drug Release

    E-Print Network [OSTI]

    Singh, Neetu

    Mesoporous silica nanoparticles (MSNPs) have garnered a great deal of attention as potential carriers for therapeutic payloads. However, achieving triggered drug release from MSNPs in vivo has been challenging. Here, we ...

  8. Photoswitchable Nanoparticles for Triggered Tissue Penetration and Drug Delivery

    E-Print Network [OSTI]

    Tong, Rong

    We report a novel nanoparticulate drug delivery system that undergoes reversible volume change from 150 to 40 nm upon phototriggering with UV light. The volume change of these monodisperse nanoparticles comprising spiropyran, ...

  9. Biocompatibility of an implantable ophthalmic drug delivery device

    E-Print Network [OSTI]

    Cohen, Sarah J. (Sarah Jennifer)

    2007-01-01T23:59:59.000Z

    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 ...

  10. antiangiogenic drug assessed: Topics by E-print Network

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of 18 novel, anti-angiogenic 17- to 20-amino acid peptides Popel, Aleksander S. 10 Assessing malaria drug resistance in US military areas of operation using microarrays. Biology...

  11. Structure of pyrR (Rv1379) from Mycobacterium tuberculosis: A persistence gene and protein drug target

    SciTech Connect (OSTI)

    Kantardjieff, K A; Vasquez, C; Castro, P; Warfel, N M; Rho, B; Lekin, T; Kim, C; Segelke, B W; Terwilliger, T C; Rupp, B

    2004-09-24T23:59:59.000Z

    The 1.9 {angstrom} native structure of pyrimidine biosynthesis regulatory protein encoded by the Mycobacterium tuberculosis pyrR gene (Rv1379) is reported. Because pyrimidine biosynthesis is an essential step in the progression of TB, pyrR is an attractive antitubercular drug target. The Mycobacterium tuberculosis pyrR gene (Rv1379) encodes a protein that regulates expression of pyrimidine nucleotide biosynthesis (pyr) genes in a UMP-dependent manner. Because pyrimidine biosynthesis is an essential step in the progression of TB, the gene product pyrR is an attractive antitubercular drug target. We report the 1.9 {angstrom} native structure of Mtb pyrR determined by the TB Structural Genomics Consortium facilities (PDB entry 1W30) in trigonal space group P3{sub 1}21, with cell dimensions at 120K of a = 66.64 {angstrom}, c = 154.72 {angstrom}, and two molecules in the asymmetric unit. The 3D structure and residual uracil phosphoribosyltransferase activity point to a common PRTase ancestor for pyrR. However, while PRPP and UMP binding sites have been retained in Mtb pyrR, a novel dimer interaction among subunits creates a deep, positively charged cleft capable of binding pyr mRNA. In silico screening of pyrimidine nucleoside analogs has revealed a number of potential leads compounds that, if bound to Mtb pyrR, could facilitate transcriptional attenuation, particularly cyclopentenyl nucleosides.

  12. Statistics of Single-Molecule Detection Jo1rg Enderlein,* David L. Robbins, W. Patrick Ambrose, Peter M. Goodwin, and

    E-Print Network [OSTI]

    Enderlein, Jrg

    Statistics of Single-Molecule Detection Jo1rg Enderlein,* David L. Robbins, W. Patrick Ambrose for the calculation of the photon detection statistics in single-molecule detection experiments is presented detection statistics in single- molecule detection experiments in a fluid flow. Using a path integral

  13. Single-Molecule Fluorescence Studies of Protein Folding and Conformational Xavier Michalet,* Shimon Weiss, and Marcus Jager*

    E-Print Network [OSTI]

    Michalet, Xavier

    Single-Molecule Fluorescence Studies of Protein Folding and Conformational Dynamics Xavier Michalet. Single-Molecule Fluorescence Studies of Protein Folding and Conformations at Equilibrium 1796 4-Molecule Protein Folding under Nonequilibrium Conditions 1808 6. Conclusion 1809 7. Acknowledgments 1810 8

  14. Small Molecule that Reverses Dexamethasone Resistance in Tcell Acute Lymphoblastic Leukemia (T-ALL)

    E-Print Network [OSTI]

    Stockwell, Brent R.

    Small Molecule that Reverses Dexamethasone Resistance in Tcell Acute Lymphoblastic Leukemia (T are one of the most utilized and effective therapies in treating T-cell acute lymphoblastic leukemia lymphoblastic leukemia, dexamethasone, glucocorticoid resistance, NOTCH1 Acute lymphoblastic leukemia (ALL

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

    SciTech Connect (OSTI)

    Choi, Charina L; Alivisatos, A Paul

    2009-10-20T23:59:59.000Z

    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.

  16. Effects of Electron-Phonon Coupling in Single-Molecule Magnet...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Electron-Phonon Coupling in Single-Molecule Magnet Transport Junctions Using a Hybrid Density Functional Theory and Model Hamiltonian Approach Apr 04 2014 10:00 AM - 11:00 AM Alex...

  17. An Optical Conveyor for Molecules Franz M. Weinert and Dieter Braun*

    E-Print Network [OSTI]

    Kersting, Roland

    thermophoretic molecule drift. Arranged in a toroidal geometry, the conveyor accumulates a hundredfold excess speed Vmax ) 200 m/s12,13 within the trapping region r thermophoretic drift V

  18. The chemical dynamics of nanosensors capable of single-molecule detection

    E-Print Network [OSTI]

    Boghossian, Ardemis A.

    Recent advances in nanotechnology have produced the first sensor transducers capable of resolving the adsorption and desorption of single molecules. Examples include near infrared fluorescent single-walled carbon nanotubes ...

  19. Assembly and detection of viruses and biological molecules on inorganic surfaces

    E-Print Network [OSTI]

    Sinensky, Asher Keeling

    2007-01-01T23:59:59.000Z

    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 ...

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

    E-Print Network [OSTI]

    Burns, Daniel James

    2004-01-01T23:59:59.000Z

    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 ...