National Library of Energy BETA

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)

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  2. 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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  3. 1. (a) Why are DNA-targeted drugs largely used as anticancer agents and not as, say, antibacterial or antifungal agents?

    E-Print Network [OSTI]

    Gates, Kent. S.

    CHEM 4170 Homework 4 1. (a) Why are DNA-targeted drugs largely used as anticancer agents and not as, say, antibacterial or antifungal agents? (b) Provide an explanation for how anticancer drugs can-damaging drugs mentioned in Question 1). (b) However, some medicinal chemists believe that these compounds

  4. 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)

    2009-09-15

    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.

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

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

    that mimic the peptides our immune system uses as the first line of defense against microbial attack. Unlike conventional antimicrobials, microbes have yet to develop...

  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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverse (JournalvivoHighHusseinSOLICWfATION/MODIFICATlON OFMA!n!NEZ9,036,866Imaging

  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)

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenry Bellamy, Ph.D.FoodHydropower,PrincipalIdahoImaging PrintIMGImaging

  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)

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenry Bellamy, Ph.D.FoodHydropower,PrincipalIdahoImaging

  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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenry Bellamy, Ph.D.FoodHydropower,PrincipalIdahoImagingImaging

  13. Identifying the proteins to which small-molecule probes and drugs bind in cells

    E-Print Network [OSTI]

    Ong, Shao-En

    Most small-molecule probes and drugs alter cell circuitry by interacting with 1 or more proteins. A complete understanding of the interacting proteins and their associated protein complexes, whether the compounds are ...

  14. Combating Drug-Resistant Bacteria: Small Molecule Mimics of Plasmid Incompatibility as Antiplasmid Compounds

    E-Print Network [OSTI]

    Hergenrother, Paul J.

    Combating Drug-Resistant Bacteria: Small Molecule Mimics of Plasmid Incompatibility as Antiplasmid, 2004; E-mail: hergenro@uiuc.edu Multidrug resistant bacteria are now ubiquitous in both hospital to vancomycin.2 Due to this prevalence of drug-resistant bacteria, there is a pressing need for novel classes

  15. 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)

    2007-12-11

    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)

    2010-08-10

    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. (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)

    2011-04-12

    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. 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)

    2012-04-03

    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.

  19. Genetic basis of individual differences in the response to small-molecule drugs in yeast

    E-Print Network [OSTI]

    Kruglyak, Leonid

    small molecules. We also experimentally verified that a deficiency in leucine biosynthesis caused84 underlies sensitivity to two polychlorinated phenols that uncouple oxidative phosphorylation. Our

  20. Enhancing pharmaceutical formulations to improve efficacy and delivery of drug molecules

    E-Print Network [OSTI]

    Weight, Alisha K. (Alisha Kessel)

    2013-01-01

    Major impediments to the full utility of current and potential drugs include issues of resistance and delivery. To address these challenges, in this thesis two directions of research were pursued: (1) the use of multivalent ...

  1. Utilization of I-domain of LFA-1 to Target Drug and Marker Molecules to Leukocytes

    E-Print Network [OSTI]

    Manikwar, Prakash; Tejo, Bimo A.; Shinogle, Heather; Moore, David S.; Zimmerman, Tahl; Blanco, Francisco; Siahaan, Teruna J.

    2010-05-10

    to deliver drugs to cells with upregulated ICAM-1. Anti-ICAM-1-coated nanopar- ticles successfully delivered lysosomal enzyme into cells obtained from patients suffering from lysosomal storage disorder [34]. These nanoparticles are endo- cytosed via a non... blocks the I-domain binding site to ICAM-1 (Fig. 4). A similar effect of the mAb was observed in the binding of a GST-tagged I-domain (I-GST) to a surface-coated ICAM-1Fc using a solid-phase ELISA assay [29]. The antibody blocking studies indicate...

  2. 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

    2015-01-01

    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...

  3. Isolation and characterization of potent antifungal strains of the Streptomyces violaceusniger clade active against Candida albicans

    E-Print Network [OSTI]

    Kang, Min J.; Strap, Janice L.; Crawford, Donald L.

    2010-01-01

    antifungal Streptomyces biocontrol agents isolated fromproduced by the biocontrol agent Streptomyces violaceusniger

  4. Antigen-specific blocking of immunological synapse formation using bifunctional peptide, Utilization of I-domain of LFA-1 to Target Drug and Marker Molecules to Leukocytes

    E-Print Network [OSTI]

    Manikwar, Prakash; Tejo, Bimo A.; Shinogle, Heather; Moore, David S.; Zimmerman, Tahl; Blanco, Francisco; Siahaan, Teruna J.

    2011-05-01

    to deliver drugs to cells with upregulated ICAM-1. Anti-ICAM-1-coated nanopar- ticles successfully delivered lysosomal enzyme into cells obtained from patients suffering from lysosomal storage disorder [34]. These nanoparticles are endo- cytosed via a non... blocks the I-domain binding site to ICAM-1 (Fig. 4). A similar effect of the mAb was observed in the binding of a GST-tagged I-domain (I-GST) to a surface-coated ICAM-1Fc using a solid-phase ELISA assay [29]. The antibody blocking studies indicate...

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

    SciTech Connect (OSTI)

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

    2014-06-10

    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.

  6. Antiarrhythmic Drugs

    E-Print Network [OSTI]

    Abbott, GW; Levi, R

    2012-01-01

    of beta blockers: from antianginal drugs to ligand-directedmechanisms of gating and drug block of sodium channels.Roden DM. Antiarrhythmic drugs: past, present and future. J

  7. Dimeric Drug Polymeric Nanoparticles with Exceptionally High Drug Loading and Quantitative Loading Efficiency

    E-Print Network [OSTI]

    Cheng, Jianjun

    Dimeric Drug Polymeric Nanoparticles with Exceptionally High Drug Loading and Quantitative LoadingChampaign, Urbana, Illinois 61801, United States Key Laboratory of Smart Drug Delivery, Ministry of Education-molecule drugs in hydrophobic polymers or amphiphilic copolymers has been extensively used for preparing

  8. Multicolor Bound Soliton Molecule

    E-Print Network [OSTI]

    Luo, Rui; Lin, Qiang

    2015-01-01

    We show a new class of bound soliton molecule that exists in a parametrically driven nonlinear optical cavity with appropriate dispersion characteristics. The composed solitons exhibit distinctive colors but coincide in time and share a common phase, bound together via strong inter-soliton four-wave mixing and Cherenkov radiation. The multicolor bound soliton molecule shows intriguing spectral locking characteristics and remarkable capability of spectrum management to tailor soliton frequencies, which may open up a great avenue towards versatile generation and manipulation of multi-octave spanning phase-locked Kerr frequency combs, with great potential for applications in frequency metrology, optical frequency synthesis, and spectroscopy.

  9. 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)

    2010-11-02

    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.

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

    E-Print Network [OSTI]

    Zhang, Yingchun

    2009-06-02

    Transport of ions and molecules in solids is a very important process in many technological applications, for example, in drug delivery, separation processes, and in power sources such as ion diffusion in electrodes or in ...

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

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

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  12. 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

  13. Optimal Learning for Drug Discovery in Ewing's Sarcoma Diana Negoescu

    E-Print Network [OSTI]

    Powell, Warren B.

    (molecules) to dramatically reduce the number of molecular tests required, but has heavy computational the sequence of molecular compounds to test in drug discovery. Beginning with a base compound, we consider. The problem of choosing the molecules to test to maximize the expected quality of the best compound discovered

  14. Resistance of a Molecule

    E-Print Network [OSTI]

    Magnus Paulsson; Ferdows Zahid; Supriyo Datta

    2002-08-08

    In recent years, several experimental groups have reported measurements of the current-voltage (I-V) characteristics of individual or small numbers of molecules. Our purpose in this chapter is to provide an intuitive explanation for the observed I-V characteristics using simple models to illustrate the basic physics. In contrast to the MOSFET, whose I-V is largely dominated by classical electrostatics, the I-V characteristics of molecules is determined by a more interesting interplay between nineteenth century physics (electrostatics) and twentieth century physics (quantum transport) and it is important to do justice to both aspects. We start with a qualitative discussion of the main factors affecting the I-V characteristics of molecular conductors, using a simple toy model to illustrate their role. Including the effects of: (1) Shift in the energy level due to charging effects and (2) broadening of the energy levels due to the coupling to the two contacts we obtain realistic I-V plots, even though the toy model assumes that conduction takes place independently through individual molecular levels. In general, however, the full non-equilibrium Green's function (NEGF) formalism is needed. Here, we describe the NEGF formalism as a generalized version of the one-level model. This formalism provides a convenient framework for describing quantum transport and can be used in conjunction with ab initio or semi-empirical Hamiltonians. A simple semi-empirical model for a gold wire serves to illustrate the full NEGF formalism. This example is particularly instructive because it shows the lowest possible "Resistance of a 'Molecule'" per channel.

  15. Cool Magnetic Molecules

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  16. Cool Magnetic Molecules

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

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  17. Cool Magnetic Molecules

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

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  18. Cool Magnetic Molecules

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

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  19. Cool Magnetic Molecules

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

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  20. Resistance proof, folding-inhibitor drugs

    E-Print Network [OSTI]

    R. Broglia; G. Tiana; R. Berera

    2002-10-09

    Conventional drugs work, as a rule, by inhibiting the enzymatic activity of specific proteins, capping their active site. In this paper we present a model of non- conventional drug design based on the inhibiting effects small peptides obtained from segments of the protein itself have on the folding ability of the system. Such peptides attach to the newly expressed (unfolded) protein and inhibit its folding, inhibition which cannot be avoided but through mutations which in any case denaturate the enzyme. These peptides, or their mimetic molecules, can be used as effective alternative drugs to those already available, displaying the advantage of not suffering from the upraise of resistence.

  1. Aromatic molecules as spintronic devices

    SciTech Connect (OSTI)

    Ojeda, J. H.; Orellana, P. A.; Laroze, D.

    2014-03-14

    In this paper, we study the spin-dependent electron transport through aromatic molecular chains attached to two semi-infinite leads. We model this system taking into account different geometrical configurations which are all characterized by a tight binding Hamiltonian. Based on the Green's function approach with a Landauer formalism, we find spin-dependent transport in short aromatic molecules by applying external magnetic fields. Additionally, we find that the magnetoresistance of aromatic molecules can reach different values, which are dependent on the variations in the applied magnetic field, length of the molecules, and the interactions between the contacts and the aromatic molecule.

  2. Drug Retention Times

    SciTech Connect (OSTI)

    Center for Human Reliability Studies

    2007-05-01

    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

  3. Drug Retention Times

    SciTech Connect (OSTI)

    Center for Human Reliability Studies

    2007-05-01

    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.

  4. Controlling molecules with lasers and lasers with molecules

    E-Print Network [OSTI]

    Taylor, Jason Matthew, 1977-

    2007-01-01

    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 ...

  5. Quantum transport through aromatic molecules

    SciTech Connect (OSTI)

    Ojeda, J. H.; Rey-González, R. R.; Laroze, D.

    2013-12-07

    In this paper, we study the electronic transport properties through aromatic molecules connected to two semi-infinite leads. The molecules are in different geometrical configurations including arrays. Using a nearest neighbor tight-binding approach, the transport properties are analyzed into a Green's function technique within a real-space renormalization scheme. We calculate the transmission probability and the Current-Voltage characteristics as a function of a molecule-leads coupling parameter. Our results show different transport regimes for these systems, exhibiting metal-semiconductor-insulator transitions and the possibility to employ them in molecular devices.

  6. 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)

    2009-10-06

    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.

  7. 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 ...

  8. 14:125:445 -Engineering Principles of Drug Delivery Spring 2012 -Course Outline

    E-Print Network [OSTI]

    Muzzio, Fernando J.

    of amphiphilic molecules 2. comprehend within the framework of the biological milieu, the role of intermolecular) Engineering Principles for Drug Therapy, W. Mark Saltzman, Oxford University Press (2001), (2) Random Walks

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

    E-Print Network [OSTI]

    Bush, Joshua R.

    2007-04-25

    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...

  10. Drug discovery Find C&I online at www.soci.org/chemistryandindustry Chemistry&Industry February 201536

    E-Print Network [OSTI]

    Drug discovery Find C&I online at www.soci.org/chemistryandindustry Chemistry&Industry · February 201536 drugson By designing photoswitchable groups into drug molecules, they can be turned on and off ­ at the flick of a light switch. Rachel Brazil reports demand the ideal drug works only where it's needed

  11. Exanthematous allergic drug reactions due to four chemically unrelated drugs

    E-Print Network [OSTI]

    Gupta, Ramji; Gupta, Sameer

    2008-01-01

    16. Lachgar T, Touil Y. The drug hypersensitivity syndromeW, Bircher A, Romano A et al. Drug provocation testing inthe diagnosis of drug hypersensitivity reactions: general

  12. Adolescent drug abuse - Awareness & prevention

    E-Print Network [OSTI]

    Chakravarthy, Bharath; Shah, Shyam; Lotfipour, Shahram

    2013-01-01

    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.

  13. Orphanet Berichtsreihe Orphan Drugs Datenerhebung

    E-Print Network [OSTI]

    Manstein, Dietmar J.

    Orphanet Berichtsreihe Orphan Drugs Datenerhebung Verzeichnis der in Europa zugelassenen Orphan Drugs Mit europäischer Orphan-Drug-Designation und europäischer Marktzulassung* Mit europäischer Marktzulassung* ohne vorherige Orphan-Drug-Designation *Zentrales Zulassungsverfahren der Europäischen

  14. Caspr2 : possible synaptogenic cell adhesion molecule

    E-Print Network [OSTI]

    Do, Trinh Thuy

    2011-01-01

    T. 2002. SynCAM, a Synaptic Adhesion Molecule That DrivesPSD-95-interacting adhesion molecules regulate excitatorycode for trans-synaptic cell adhesion mediated by binding of

  15. Electrorheological crystallization of proteins and other molecules

    DOE Patents [OSTI]

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

    1996-01-01

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

  16. "...powered bodies turn to commodities..." -stereolab Drugs and Drug Abuse

    E-Print Network [OSTI]

    Teissére, Jeremy Alden

    "...powered bodies turn to commodities..." - stereolab BIO 115 Fall, 2008 Drugs and Drug Abuse the current narratives surrounding drug use. In parallel, we will closely examine the putative mechanisms by which drugs act in the central nervous system ­ and also discuss how the action of these drugs has

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

    E-Print Network [OSTI]

    Sridhar, Srinivas

    Drug delivery Sustained Drug Release from Non-eroding Nanoporous Templates** Evin Gultepe, Dattatri drug, doxorubicin (Dox), from different non-eroding nanopor- ous coatings. Detailed studies of drug phosphate-buffered saline (PBS), which is commonly employed to simulate in vivo conditions for drug release

  18. Multifunctional hyper-structured molecules

    SciTech Connect (OSTI)

    Wada, T.; Zhang, Y.; Aoyama, T.; Kubo, Y.; Sasabe, H.

    1998-07-01

    To fill the gap between molecular design and the architecture of three-dimensional functional structures, the authors propose novel hyper-structured molecules (HSMs) based on well-defined and topologically controlled molecular systems. To this end they have developed carbazole dendrimers, trimers, cyclic oligomers and chromogenic calix[4]arenes as HSMs. Photorefractivity was selected as the primary target function of these HSMs. Oligomers developed in their laboratory exhibit intrinsic photocarrier generation, transport, electro-optic, film-forming and poling properties. These multifunctional properties allow us to demonstrate optical image processing using optical phase conjugation. The topological shapes of indoaniline-derived calix[4]arenes were studied by hyper-Rayleigh scattering. The two indoaniline moieties in calix[4]arene derivatives were pre-aligned so as to enhance the net molecular hyperpolarizability. Besides dendric oligomers, cyclic oligomers can be used as a molecular platform which allows molecular level tuning of shape, size and topology for superior opto-electronic functions.

  19. Electrokinetic concentration of charged molecules

    DOE Patents [OSTI]

    Singh, Anup K. (Berkeley, CA); Neyer, David W. (Castro Valley, CA); Schoeniger, Joseph S. (Oakland, CA); Garguilo, Michael G. (Livermore, CA)

    2002-01-01

    A method for separating and concentrating charged species from uncharged or neutral species regardless of size differential. The method uses reversible electric field induced retention of charged species, that can include molecules and molecular aggregates such as dimers, polymers, multimers, colloids, micelles, and liposomes, in volumes and on surfaces of porous materials. The retained charged species are subsequently quantitatively removed from the porous material by a pressure driven flow that passes through the retention volume and is independent of direction thus, a multi-directional flow field is not required. Uncharged species pass through the system unimpeded thus effecting a complete separation of charged and uncharged species and making possible concentration factors greater than 1000-fold.

  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

    2010-01-01

    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.

    2008-01-01

    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. Anticoagulation Drug Therapy: A Review

    E-Print Network [OSTI]

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

    2015-01-01

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

  3. Adolescent drug abuse - Awareness & prevention

    E-Print Network [OSTI]

    Chakravarthy, Bharath; Shah, Shyam; Lotfipour, Shahram

    2013-01-01

    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-

  4. Covalent Bonding in Actinide Sandwich Molecules

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

    transformations, and is at the heart of functionality in bioinorganic molecules (vitamin B12, for example). Yet in many cases, the models of electronic structure used to...

  5. Biomimetic Dye Molecules for Solar Cells

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

    Biomimetic Dye Molecules for Solar Cells Print Pressing energy problems provide opportunities for solid-state physicists and chemists to solve a major challenge: solar cell...

  6. Biomimetic Dye Molecules for Solar Cells

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

    unoccupied molecular orbitals and their orientation. Organic molecules in dye-sensitized solar cells exhibit great potential to increase the efficiency and reduce the cost of...

  7. 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

    2014-06-27

    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.

  8. 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

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

    E-Print Network [OSTI]

    Fletcher, Robin

    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

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

    DOE Patents [OSTI]

    Salafsky, Joshua S.; Eisenthal, Kenneth B.

    2005-10-11

    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.

  11. DRUG DISCOVERY AT PURDUE 2013-14

    E-Print Network [OSTI]

    Pittendrigh, Barry

    DRUG DISCOVERY AT PURDUE 2013-14 #12;PURDUE UNIVERSITY DRUG DISCOVERY 2 #12;PURDUE UNIVERSITY DRUG DISCOVERY 3 #12;PURDUE UNIVERSITY DRUG DISCOVERY 4 TABLE OF CONTENTS INTRODUCTION ..................................................................................................p. 8 ALPHABETICAL LIST OF DRUG DISCOVERY RESEARCHERS

  12. Multichannel long-range Rydberg molecules

    E-Print Network [OSTI]

    Eiles, Matthew T

    2015-01-01

    A generalized class of ultra-long-range Rydberg molecules is proposed which consist of a multichannel Rydberg atom whose outermost electron creates a chemical bond with a distant ground state atom. Such multichannel Rydberg molecules exhibit favorable properties for laser excitation, because states exist where the quantum defect varies strongly with the principal quantum number. The resulting occurrence of near degeneracies with states of high orbital angular momentum promotes the admixture of low $l$ into the high $l$ deeply bound `trilobite' molecule states, thereby circumventing the usual difficulty posed by electric dipole selection rules. Such states also can exhibit multi-scale binding possibilities that could present novel options for quantum manipulation.

  13. Chiral Isotropic Liquids from Achiral Molecules

    SciTech Connect (OSTI)

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

    2011-12-31

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

  14. Models of marine microbes: molecules to ecosystems

    E-Print Network [OSTI]

    Follows, Mick

    Models of marine microbes: molecules to ecosystems Mick Follows, MIT #12;Microbes in the ocean Image: Jed Fuhrman #12;Microbes in the ocean Image: Jed Fuhrman · Base of food chain/food web · Modulate

  15. Do triatomic molecules echo atomic periodicity?

    SciTech Connect (OSTI)

    Hefferlin, R. Barrow, J.

    2015-03-30

    Demonstrations of periodicity among triatomic-molecular spectroscopic constants underscore the role of the periodic law as a foundation of chemistry. The objective of this work is to prepare for another test using vibration frequencies ?{sub 1} of free, ground-state, main-group triatomic molecules. Using data from four data bases and from computation, we have collected ?{sub 1} data for molecules formed from second period atoms.

  16. Recovery of tritium from tritiated molecules

    DOE Patents [OSTI]

    Swansiger, W.A.

    1984-10-17

    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.

  17. Unwinding of circular helicoidal molecules versus size

    E-Print Network [OSTI]

    Marco Zoli

    2015-04-12

    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.

  18. 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)

    2002-01-01

    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.

  19. 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; Li, Jie; Bu, Huaiyu; Wei, Qing; Zhang, Ruolin; Chen, Sanping

    2014-07-01

    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 –Cu–O–Cu–O– 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.

  20. 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...

  1. Guest Molecule Induced Switching of Electrical Conduction in...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Guest Molecule Induced Switching of Electrical Conduction in a Metal-Organic Framework. Citation Details In-Document Search Title: Guest Molecule Induced Switching...

  2. 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)

    2013-03-07

    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.

  3. Oral Drug Absorption

    E-Print Network [OSTI]

    Yamashita, Shinji

    2006-10-26

    Stability 0 20 40 60 80 100 25 10 5 1 0.5 size? r 0 (?m) Fr action absor b ed in hum an (% ) Peff =5.0 Peff =3.0 Peff =1.0 Peff =0.5 Peff =0.1 Solubility? Cs = 1.0 (?g/ml) Effect of micronization on intestinal absorption of poorly soluble drugs Peff... ?? permeability to human intestine? (cm/sec x 10 -4 ) 8 Effect of Solubility on intestinal absorption of poorly soluble drugs Cs (?g/ml) 0 5 10 15 50 Fr action absor b ed in hum an (% ) 0 20 40 60 80 100 Peff =5.0 Peff =3.0 Peff =1.0 Peff =0.5 Peff =0.1 r 0 = 1...

  4. Small Molecule Target Identification using Drug Affinity Responsive Target Stability (DARTS)

    E-Print Network [OSTI]

    Lomenick, Brett Eugene

    2013-01-01

    vehicle control, or with celecoxib (Panacea Biotec Ltd. ,mTOR-rapamycin, COX-2–celecoxib, and Smer3-Met30 (8) (Figuredidemnin B with eEF1A, celecoxib with COX-2, and Smer3 with

  5. Development of small molecules as anti-inflammatory and anti-resorptive drugs 

    E-Print Network [OSTI]

    Coste, Emmanuel

    2011-07-05

    Rheumatoid arthritis is an auto-immune inflammatory disease that leads to stiff and swollen joints. Patients also have severe bone destruction of the affected joints and another common symptom of rheumatoid arthritis is ...

  6. Small Molecule Target Identification using Drug Affinity Responsive Target Stability (DARTS)

    E-Print Network [OSTI]

    Lomenick, Brett Eugene

    2013-01-01

    FIGURE 2.8: Resveratrol does not inhibitFIGURE 2.9: Resveratrol target analysis withFIGURE 2.10: Resveratrol target analysis with

  7. Environment Assisted Quantum Transport in Organic Molecules

    E-Print Network [OSTI]

    Vattay, Gabor

    2015-01-01

    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...

  8. Opto-Electrical Cooling of Polar Molecules

    E-Print Network [OSTI]

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

    2009-10-07

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

  9. Protein Scaffolding for Small Molecule Catalysts

    SciTech Connect (OSTI)

    Baker, David [Univ. of Washington, Seattle, WA (United States)

    2014-09-14

    We aim to design hybrid catalysts for energy production and storage that combine the high specificity, affinity, and tunability of proteins with the potent chemical reactivities of small organometallic molecules. The widely used Rosetta and RosettaDesign methodologies will be extended to model novel protein / small molecule catalysts in which one or many small molecule active centers are supported and coordinated by protein scaffolding. The promise of such hybrid molecular systems will be demonstrated with the nickel-phosphine hydrogenase of DuBois et. al.We will enhance the hydrogenase activity of the catalyst by designing protein scaffolds that incorporate proton relays and systematically modulate the local environment of the catalyticcenter. In collaboration with DuBois and Shaw, the designs will be experimentally synthesized and characterized.

  10. 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

    2014-01-01

    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.

  11. 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)

    2011-09-15

    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.

  12. 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)

    2011-05-11

    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.

  13. Systems Theory for Pharmaceutical Drug Discovery

    E-Print Network [OSTI]

    Aswani, Anil Jayanti

    2010-01-01

    model to identify multiple drug targets which can be candidates for the traditional process of drug discovery.

  14. Method for sequencing nucleic acid molecules

    DOE Patents [OSTI]

    Korlach, Jonas; Webb, Watt W.; Levene, Michael; Turner, Stephen; Craighead, Harold G.; Foquet, Mathieu

    2006-06-06

    The present invention is directed to a method of sequencing a target nucleic acid molecule having a plurality of bases. In its principle, the temporal order of base additions during the polymerization reaction is measured on a molecule of nucleic acid, i.e. the activity of a nucleic acid polymerizing enzyme on the template nucleic acid molecule to be sequenced is followed in real time. The sequence is deduced by identifying which base is being incorporated into the growing complementary strand of the target nucleic acid by the catalytic activity of the nucleic acid polymerizing enzyme at each step in the sequence of base additions. A polymerase on the target nucleic acid molecule complex is provided in a position suitable to move along the target nucleic acid molecule and extend the oligonucleotide primer at an active site. A plurality of labelled types of nucleotide analogs are provided proximate to the active site, with each distinguishable type of nucleotide analog being complementary to a different nucleotide in the target nucleic acid sequence. The growing nucleic acid strand is extended by using the polymerase to add a nucleotide analog to the nucleic acid strand at the active site, where the nucleotide analog being added is complementary to the nucleotide of the target nucleic acid at the active site. The nucleotide analog added to the oligonucleotide primer as a result of the polymerizing step is identified. The steps of providing labelled nucleotide analogs, polymerizing the growing nucleic acid strand, and identifying the added nucleotide analog are repeated so that the nucleic acid strand is further extended and the sequence of the target nucleic acid is determined.

  15. Method for sequencing nucleic acid molecules

    DOE Patents [OSTI]

    Korlach, Jonas; Webb, Watt W.; Levene, Michael; Turner, Stephen; Craighead, Harold G.; Foquet, Mathieu

    2006-05-30

    The present invention is directed to a method of sequencing a target nucleic acid molecule having a plurality of bases. In its principle, the temporal order of base additions during the polymerization reaction is measured on a molecule of nucleic acid, i.e. the activity of a nucleic acid polymerizing enzyme on the template nucleic acid molecule to be sequenced is followed in real time. The sequence is deduced by identifying which base is being incorporated into the growing complementary strand of the target nucleic acid by the catalytic activity of the nucleic acid polymerizing enzyme at each step in the sequence of base additions. A polymerase on the target nucleic acid molecule complex is provided in a position suitable to move along the target nucleic acid molecule and extend the oligonucleotide primer at an active site. A plurality of labelled types of nucleotide analogs are provided proximate to the active site, with each distinguishable type of nucleotide analog being complementary to a different nucleotide in the target nucleic acid sequence. The growing nucleic acid strand is extended by using the polymerase to add a nucleotide analog to the nucleic acid strand at the active site, where the nucleotide analog being added is complementary to the nucleotide of the target nucleic acid at the active site. The nucleotide analog added to the oligonucleotide primer as a result of the polymerizing step is identified. The steps of providing labelled nucleotide analogs, polymerizing the growing nucleic acid strand, and identifying the added nucleotide analog are repeated so that the nucleic acid strand is further extended and the sequence of the target nucleic acid is determined.

  16. PHCL4003: Anti-infective drugs: Drugs that kill invaders -2015 Spring Course Co-Directors

    E-Print Network [OSTI]

    Marchant, Jonathan

    1 PHCL4003: Anti-infective drugs: Drugs that kill invaders - 2015 Spring Course Co to antimicrobial chemotherapy Jan. 26: 2. Principles of antibacterial drugs I: Drug targets and cytotoxicity Jan. 28: 3. Principles of antibacterial drugs II: Drug resistance Feb. 2: 4. Antibacterial drugs

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

    E-Print Network [OSTI]

    Wu, Alan HB

    2011-01-01

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

  18. Atomic Rydberg Reservoirs for Polar Molecules

    E-Print Network [OSTI]

    Zhao, Bo; Pupillo, Guido; Zoller, Peter

    2011-01-01

    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. Atomic Rydberg Reservoirs for Polar Molecules

    E-Print Network [OSTI]

    Bo Zhao; Alexander Glätzle; Guido Pupillo; Peter Zoller

    2011-12-18

    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.

  20. Automated imaging system for single molecules

    DOE Patents [OSTI]

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

    2012-09-18

    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.

  1. The X(3872) boson: Molecule or charmonium

    SciTech Connect (OSTI)

    Suzuki, Mahiko

    2005-08-01

    It has been argued that the mystery boson X(3872) is a molecular state consisting of primarily D{sup 0}{bar D}*{sup 0} + {bar D}{sup 0}D*{sup 0}. In contrast, apparent puzzles and potential difficulties have been pointed out for the charmonium assignment of X(3872). They examine several aspects of these alternatives by semi-quantitative methods since quantitatively accurate results are often hard to reach on them. they point out that some of the observed properties of X(3872), in particular, the binding and the production rates are incompatible with the molecule interpretation. Despite puzzles and obstacles, X(3872) may fit more likely to the excited {sup 3}P{sub 1} charmonium than to the molecule after the mixing of c{bar c} with D{bar D}* + {bar D}D* is taken into account.

  2. Quantum Error Correction with magnetic molecules

    E-Print Network [OSTI]

    José J. Baldoví; Salvador Cardona-Serra; Juan M. Clemente-Juan; Luis Escalera-Moreno; Alejandro Gaita-Arińo; Guillermo Mínguez Espallargas

    2014-08-22

    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.

  3. Pion-capture probabilities in organic molecules

    SciTech Connect (OSTI)

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

    1982-06-01

    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.

  4. Microfabricated injectable drug delivery system

    DOE Patents [OSTI]

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

    2002-01-01

    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.

  5. Electrochemical deposition of small molecules for electronic materials 

    E-Print Network [OSTI]

    Allwright, Emily Marieke

    2014-11-27

    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 film’s morphology and continuity influence the performance of the ...

  6. Modeling and analysis of single-molecule experiments

    E-Print Network [OSTI]

    Witkoskie, James B

    2005-01-01

    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 ...

  7. Microfluidics for biological measurements with single-molecule resolution

    E-Print Network [OSTI]

    Huang, Yanyi

    Microfluidics for biological measurements with single-molecule resolution§ Aaron M Streets1-molecule resolution in order to accurately recapitulate population distributions. Microfluidic technology has proven handling, small volume manipulation, and high throughput capabilities of microfluidic devices

  8. Nanodevices for generating power from molecules and batteryless sensing

    DOE Patents [OSTI]

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

    2014-07-15

    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. Single Molecule Probes of Lipid Membrane Structure

    E-Print Network [OSTI]

    Livanec, Philip W.

    2009-12-14

    . Her and my brother-in-law, Wayne Price, are the best siblings a guy could ask for. vii And last, but definitely not least, I would like to thank my wife, Maggie Livanec. She has stood by my side through thick and thin. Even though I drug her over................................................................................................. 8 1.3.1 Brief History of Lipid Rafts........................................................ 8 1.3.2 Fabrication of Model Membranes.............................................. 12 1.3.3 Experimental Studies of Phase Behavior...

  10. Chemical Genetics: Elucidating Biological Systems with Small-Molecule Compounds

    E-Print Network [OSTI]

    Nghiem, Paul

    Chemical Genetics: Elucidating Biological Systems with Small-Molecule Compounds Masaoki Kawasumi1 and Paul Nghiem1,2 Chemical genetics employs diverse small-molecule compounds to elucidate biological chemical genetic approach, whereas the reverse approach involves small molecules targeting a single protein

  11. Analysis of Assembly Bill 310: Prescription Drugs

    E-Print Network [OSTI]

    California Health Benefits Review Program (CHBRP)

    2011-01-01

    pdf. Accessed February 2011. Medco. 2010 Drug Trend Report.www.drugtrend.com/art/drug_trend/pdf/DT_Report_2010.pdf.chronic myeloid leukaemia. Drugs. 2007;67(2): p. 299- April

  12. Prescription Drug List effective January 1, 2015

    E-Print Network [OSTI]

    Arnold, Jonathan

    1 Your 2015 Prescription Drug List effective January 1, 2015 Student Resources Traditional ThreeZIPcode. ·Lookuppossiblelower-costmedicationalternatives. ·Comparemedicationpricingandoptions. #12;2 Your Prescription Drug List This Prescription Drug List (PDL) outlines the most commonly prescribed medications for certain

  13. 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

  14. 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

  15. Drug-Drug Interaction Detection: A New Approach Based on Maximal Frequent Sequences

    E-Print Network [OSTI]

    Rosso, Paolo

    Drug-Drug Interaction Detection: A New Approach Based on Maximal Frequent Sequences Detecci´on de´armacos, extracci´on de relaciones, secuencias frecuentes maximales Abstract: In this paper, a new approach for Drug-Drug that contain Drug-Drug Interactions. Maximal Frequent Sequences define word sequences that are frequent

  16. Identification of cell density signal molecule

    DOE Patents [OSTI]

    Schwarz, R.I.

    1998-04-21

    Disclosed herein is a novel proteinaceous cell density signal molecule (CDS) between 25 and 35 kD, which is secreted by fibroblastic primary avian tendon cells in culture, and causes the cells to self-regulate their proliferation and the expression of differentiated function. It effects an increase of procollagen production in avian tendon cell cultures of ten fold while proliferation rates are decreased. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use. 2 figs.

  17. Identification of cell density signal molecule

    DOE Patents [OSTI]

    Schwarz, Richard I. (Oakland, CA)

    1998-01-01

    Disclosed herein is a novel proteinaceous cell density signal molecule (CDS) between 25 and 35 kD, which is secreted by fibroblastic primary avian tendon cells in culture, and causes the cells to self-regulate their proliferation and the expression of differentiated function. It effects an increase of procollagen production in avian tendon cell cultures of ten fold while proliferation rates are decreased. CDS, and the antibodies which recognize them, are important for the development of diagnostics and treatments for injuries and diseases involving connective tissues, particularly tendon. Also disclosed are methods of production and use.

  18. Covalent Bonding in Actinide Sandwich 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit theCovalent Bonding in Actinide Sandwich Molecules Print Glenn Seaborg was one

  19. Covalent Bonding in Actinide Sandwich 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submit theCovalent Bonding in Actinide Sandwich Molecules Print Glenn Seaborg was

  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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 OutreachProductswsicloudwsiclouddenDVA N C E D B L O OLaura|BilayerBiomimetic Dye Molecules for Solar Cells

  1. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room News PublicationsAudits & InspectionsBerylliumBiomimetic Dye Molecules for Solar Cells

  2. Chemical reactions at the single molecule level Two molecules may have greater stability as a complex or as

    E-Print Network [OSTI]

    Albert, RĂ©ka

    Chemical reactions at the single molecule level · Two molecules may have greater stability is the more favorable one · For two molecules to undergo a chemical reaction, they must encounter each other. · In a gaseous mixture of two molecular species the average probability that a reaction takes place is = (c dt

  3. Modelling proton transfer in water molecule chains

    E-Print Network [OSTI]

    Artem Korzhimanov; Mattias Marklund; Tatiana Shutova; Goran Samuelsson

    2011-08-22

    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.

  4. Toroidal nanotraps for cold polar molecules

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

    Salhi, Marouane; Passian, Ali; Siopsis, George

    2015-09-14

    Electronic excitations in metallic nanoparticles in the optical regime that have been of great importance in surface-enhanced spectroscopy and emerging applications of molecular plasmonics, due to control and confinement of electromagnetic energy, may also be of potential to control the motion of nanoparticles and molecules. Here, we propose a concept for trapping polarizable particles and molecules using toroidal metallic nanoparticles. Specifically, gold nanorings are investigated for their scattering properties and field distribution to computationally show that the response of these optically resonant particles to incident photons permit the formation of a nanoscale trap when proper aspect ratio, photon wavelength, andmore »polarization are considered. However, interestingly the resonant plasmonic response of the nanoring is shown to be detrimental to the trap formation. The results are in good agreement with analytic calculations in the quasistatic limit within the first-order perturbation of the scalar electric potential. The possibility of extending the single nanoring trapping properties to two-dimensional arrays of nanorings is suggested by obtaining the field distribution of nanoring dimers and trimers.« less

  5. The largest oxigen bearing organic molecule repository

    E-Print Network [OSTI]

    M. A. Requena-Torres; J. Martin-Pintado; S. Martin; M. R. Morris

    2007-09-05

    We present the first detection of complex aldehydes and isomers in three typical molecular clouds located within 200pc of the center of our Galaxy. We find very large abundances of these complex organic molecules (COMs) in the central molecular zone (CMZ), which we attribute to the ejection of COMs from grain mantles by shocks. The relative abundances of the different COMs with respect to that of CH3OH are strikingly similar for the three sources, located in very different environments in the CMZ. The similar relative abundances point toward a unique grain mantle composition in the CMZ. Studying the Galactic center clouds and objects in the Galactic disk having large abundances of COMs, we find that more saturated molecules are more abundant than the non-saturated ones. We also find differences between the relative abundance between COMs in the CMZ and the Galactic disk, suggesting different chemical histories of the grain mantles between the two regions in the Galaxy for the complex aldehydes. Different possibilities for the grain chemistry on the icy mantles in the GC clouds are briefly discussed. Cosmic rays can play an important role in the grain chemistry. With these new detections, the molecular clouds in the Galactic center appear to be one of the best laboratories for studying the formation of COMs in the Galaxy.

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

    E-Print Network [OSTI]

    Powell, Gordon Lee

    1993-01-01

    reflected molecules to the force and moments on a test body in the flow. The test configuration consisted of two flat plates joined along one edge at a right angle to each other. When force and moment coefficients of this 90' concave wedge were compared...

  7. Quantum structural methods for atoms and molecules 1907 Quantum structural methods for atoms and molecules

    E-Print Network [OSTI]

    Simons, Jack

    of these states with electromagnetic fields lie within the realm of quantum structure theory. B3 and molecules Jack Simons B3.1.1 What does quantum chemistry try to do? Electronic structure theory describes, the fundamental assumption of the Born­Oppenheimer model is valid, but for loosely held (e.g. Rydberg) electrons

  8. Low energy ion-molecule reactions

    SciTech Connect (OSTI)

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

    1993-12-01

    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}.

  9. Dipole-Dipole coupled double Rydberg molecules

    E-Print Network [OSTI]

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

    2012-05-21

    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.

  10. Discovering the Targets of Drugs Via Computational

    E-Print Network [OSTI]

    Discovering the Targets of Drugs Via Computational Systems Biology* Published, JBC Papers in Press is empowering the study of drug action. Studies on biological effects of chemical com- pounds have increased of drugs, with the collective potential to change the nature of drug discovery and pharmacological therapy

  11. Drug-Target Interaction Predicates Combining Similarities

    E-Print Network [OSTI]

    Daume III, Hal

    Drug-Target Interaction Predicates DataSet Combining Similarities Collective Inference Collective Inference and Multi-Relational Learning for Drug­Target Interaction Prediction Shobeir Fakhraei1, Bert Huang1 and Lise Getoor1,2 Poly-pharmacology Drug Repurposing Drug-Target Interaction Network Studies

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

    E-Print Network [OSTI]

    Daume III, Hal

    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

  13. An approach to drug delivery using novel carbohydrates to carry drugs

    E-Print Network [OSTI]

    Davis, Ben G.

    An approach to drug delivery using novel carbohydrates to carry drugs has recently been described of the cancer drug doxorubicin targeted to hepatocytes in a mouse liver tumour model. Known as the LEAPT step involves administering the rhamnose-capped pro-drug; the drug is activated in the target cell once

  14. 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

  15. 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

  16. Alcohol and Other Drugs -1 -Approved: 05/09/2014 Alcohol and Other Drugs

    E-Print Network [OSTI]

    Hammack, Richard

    Alcohol and Other Drugs - 1 - Approved: 05/09/2014 Alcohol and Other Drugs Policy Type: Board with the federal Drug Free Workplace Act of 1988, the federal Drug Free Schools and Communities Act of 1989, and the Commonwealth of Virginia's Policy on Alcohol and Other Drugs (AOD), it is the policy of Virginia Commonwealth

  17. Formation of molecules in an expanding Bose-Einstein condensate

    E-Print Network [OSTI]

    V. A. Yurovsky; A. Ben-Reuven

    2004-02-12

    A mean field theory of expanding hybrid atom-molecule Bose-Einstein condensates is applied to the recent MPI experiments on ${}^{87}$Rb that demonstrated the formation of ultracold molecules due to Feshbach resonance. The subsequent dissociation of the molecules is treated using a non-mean-field parametric approximation. The latter method is also used in determining optimal conditions for the formation of molecular BEC

  18. 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)

    2006-12-26

    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.

  19. Mar. Drugs 2013, 11, 2486-2500; doi:10.3390/md11072486 marine drugs

    E-Print Network [OSTI]

    Codling, Edward A.

    and DMS are "molecules of keystone significance", which, analogous to the keystone species concept, have

  20. The photodissociation and reaction dynamics of vibrationally excited molecules

    SciTech Connect (OSTI)

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

    1993-12-01

    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.

  1. Shining Light on the Fleeting Interactions of Single Molecules...

    Office of Science (SC) Website

    However, watching these molecular encounter events is not easy due to the perpetual thermal agitation of the surrounding water molecules, and nanometer-sized biomolecules...

  2. Microfluidic systems for continuous crystallization of small organic molecules

    E-Print Network [OSTI]

    Sultana, Mahmooda

    2010-01-01

    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. ...

  3. 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

    2007-12-18

    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.

  4. Inducing and Quantifying Forbidden Reactivity with Single Molecule...

    Office of Scientific and Technical Information (OSTI)

    Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry Citation Details In-Document Search Title: Inducing and Quantifying Forbidden Reactivity...

  5. 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 ...

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

    E-Print Network [OSTI]

    Astorga, Luis; Shirk, David A.

    2010-01-01

    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

  7. Low Energy Ion-Molecule Reactions

    SciTech Connect (OSTI)

    James M. Farrar

    2004-05-01

    This objective of this project is to study the dynamics of the interactions of low energy ions important in combustion with small molecules in the gas phase and with liquid hydrocarbon surfaces. The first of these topics is a long-standing project in our laboratory devoted to probing the key features of potential energy surfaces that control chemical reactivity. The project provides detailed information on the utilization of specific forms of incident energy, the role of preferred reagent geometries, and the disposal of total reaction energy into product degrees of freedom. We employ crossed molecular beam methods under single collision conditions, at collision energies from below one eV to several eV, to probe potential surfaces over a broad range of distances and interaction energies. These studies allow us to test and validate dynamical models describing chemical reactivity. Measurements of energy and angular distributions of the reaction products with vibrational state resolution provide the key data for these studies. We employ the crossed beam low energy mass spectrometry methods that we have developed over the last several years.

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

    E-Print Network [OSTI]

    Carlos Vega

    2015-05-29

    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 and polarizable models. We anticipate that an area that will benefit dramatically from having both, a good PES and a good DMS, is the modelling of water in the presence of electric fields.

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

    E-Print Network [OSTI]

    Vega, Carlos

    2015-01-01

    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...

  10. 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

    2004-01-27

    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.

  11. Brain science, addiction and drugs

    E-Print Network [OSTI]

    Wiesner, Karoline

    Designing your future Page 7 Theme: Nanoscience and Quantum Information Exchanging keys in the Canaries Page:searchUniversity of Bristol · Research Review · Issue 10 · October 2005 research themes issue #12;Research themes 2005 Establishedresearchthemes Theme: Neuroscience Brain science, addiction and drugs Other established research themes

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

    SciTech Connect (OSTI)

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

    1993-12-01

    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.

  13. Rensselaer Experiment Finds Water Molecules Are Always H2O

    E-Print Network [OSTI]

    Danon, Yaron

    formula from H2O to H1.5O. The effect was revealed through a strong neutron scattering anomaly, which the scattering of neutrons from light water molecules (H2O) and heavy water molecules (D2O). Researchers found that the scattering of neutrons behaved normally and they did not detect any deficiency in the effective number

  14. Small Diatomic Alkali Molecules at Ultracold Temperatures A dissertation presented

    E-Print Network [OSTI]

    #12;c 2014 - Tout Taotao Wang All rights reserved. #12;Dissertation Advisor: Wolfgang Ketterle Author of Feshbach resonances in the 6Li+23Na system. The experiment represents successful molecule formation around-State Model . . . . . . . . . . . . . . . . . . . . . . 39 3.5 Molecule Formation around a Feshbach Resonance

  15. Radiation Chemistry Radiation causes changes in molecules by both

    E-Print Network [OSTI]

    Massey, Thomas N.

    Module 4 Radiation Chemistry · Radiation causes changes in molecules by both direct and indirect radiation on the target molecules · Indirect Action - energy transported by chemical species to cause damage or Pyrimidene. · Loss of Purine or Pyrimidine · Free radical transfer causing the loss of base and chain

  16. Single-DNA Molecule Nanomotor Regulated by Photons

    E-Print Network [OSTI]

    Tan, Weihong

    Single-DNA Molecule Nanomotor Regulated by Photons Huaizhi Kang, Haipeng Liu, Joseph A. Phillips the design of a single-molecule nanomotor driven by photons. The nanomotor is a DNA hairpin photonic wires,8 enzyme assemblies,9 and functional DNA probes.10,11 Similar to RNA or protein

  17. 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

  18. Small Molecule Solution-Processed Bulk Heterojunction Solar Cells

    E-Print Network [OSTI]

    Candea, George

    Small Molecule Solution-Processed Bulk Heterojunction Solar Cells Arthur Aebersold Supervisors: J in solution processed BHJ solar cells, which are made from a PCBM Squaraine DyeCyanine Dye Absorber Molecules solar cell performance show a trend for better devices with an intemediate active layer thickness

  19. Single Molecule Junctions: Probing Contact Chemistry and Fundamental Circuit Laws

    SciTech Connect (OSTI)

    Hybertsen M. S.

    2013-04-11

    By exploiting selective link chemistry, formation of single molecule junctions with reproducible conductance has become established. Systematic studies reveal the structure-conductance relationships for diverse molecules. I will draw on experiments from my collaborators at Columbia University, atomic-scale calculations and theory to describe progress in two areas. First, I will describe a novel route to form single molecule junctions, based on SnMe3 terminated molecules, in which gold directly bonds to carbon in the molecule backbone resulting in near ideal contact resistance [1]. Second, comparison of the conductance of junctions formed with molecular species containing either one backbone or two backbones in parallel allows demonstration of the role of quantum interference in the conductance superposition law at the molecular scale [2].

  20. Packaging for a drug delivery microelectromechanical system

    E-Print Network [OSTI]

    Ho Duc, Hong Linh, 1978-

    2005-01-01

    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. ...

  1. 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 ...

  2. The pipeline and future of drug development in schizophrenia

    E-Print Network [OSTI]

    Gray, J A; Roth, B L

    2007-01-01

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

  3. Drug transport in brain via the cerebrospinal fluid

    E-Print Network [OSTI]

    Pardridge, William M

    2011-01-01

    diffusion. Drug transport into cerebrospinal fluid vs. brainDrug transport from blood to interstitial fluid (ISF) isDrug transport in brain via the cerebrospinal fluid William

  4. Predicting new molecular targets for known drugs

    E-Print Network [OSTI]

    Kaski, Samuel

    ARTICLES Predicting new molecular targets for known drugs Michael J. Keiser1,2 *, Vincent Setola3 drugs are intended to be selective, at least some bind to several physiological targets, explaining side effects and efficacy. Because many drug­target combinations exist, it would be useful to explore possible

  5. CMVO Drug Testing Program Reasonable Suspicion Testing

    E-Print Network [OSTI]

    Sin, Peter

    CMVO Drug Testing Program Reasonable Suspicion Testing CMVO Revised Suspicion Form (Revised 6/08) Guidelines for Reasonable Suspicion Drug and Alcohol Testing: A supervisor, trained in accordance with 49 CFR involved in an incident that requires drug/alcohol testing as set forth in 382.307. Remember: Reasonable

  6. Focus Article Open challenges in magnetic drug

    E-Print Network [OSTI]

    Shapiro, Benjamin

    Focus Article Open challenges in magnetic drug targeting Benjamin Shapiro,1,2 Sandip Kulkarni,1 Aleksander Nacev,3 Silvia Muro,1,4 Pavel Y. Stepanov3 and Irving N. Weinberg3 The principle of magnetic drug is that highlight- ing these challenges will help researchers translate magnetic drug targeting from a novel concept

  7. Drugs and Behavior (Psychology 320 Sec. 001)

    E-Print Network [OSTI]

    Hopfinger, Joseph B.

    1 Drugs and Behavior (Psychology 320 Sec. 001) Syllabus Example Text: Maisto, Galizio and Conners. Drug Use and Abuse. Harcourt Brace College Publishers. 2008, Fifth Edition. Prerequisites: This course of drugs of abuse. An overview of basic pharmacology and behavioral pharmacology will be provided followed

  8. Proctors' Memorandum on Drugs Misuse Guidelines from Proctors' Office on Dealing with Drugs Misuse

    E-Print Network [OSTI]

    Henderson, Gideon

    Proctors' Memorandum on Drugs Misuse Guidelines from Proctors' Office on Dealing with Drugs Misuse The use of specified drugs is illegal within the UK, and is inimical to the University's primary objectives of the pursuit of academic study and research. The presence of drugs within the University

  9. Experimenting with Drugs (and Topic Models): Multi-Dimensional Exploration of Recreational Drug Discussions

    E-Print Network [OSTI]

    Dredze, Mark

    Experimenting with Drugs (and Topic Models): Multi-Dimensional Exploration of Recreational Drug of new recreational drugs and trends re- quires mining current information from non-traditional text components. The resulting model learns factors that correspond to drug type, delivery method (smoking

  10. 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

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

    E-Print Network [OSTI]

    Kim, Duck O.

    HAZARDOUS DRUG SAFETY AND HEALTH PLAN FOR HANDLING ANTINEOPLASTIC AND OTHER HAZARDOUS DRUGS IN CLINICAL ENVIRONMENTS (5/3/2013) Introduction Drugs have a successful history of use in treating diseases and are responsible for many medical advances over the past century. However, virtually every drug has side effects

  12. 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 relating

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

    E-Print Network [OSTI]

    Nikos Iliopoulos; Andreas F. Terzis

    2014-08-01

    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.

  14. The statistics of single molecule detection: An overview

    SciTech Connect (OSTI)

    Enderlein, J.; Robbins, D.L.; Ambrose, W.P.

    1995-12-31

    An overview of our recent results in modeling single molecule detection in fluid flow is presented. Our mathematical approach is based on a path integral representation. The model accounts for all experimental details, such as light collection, laser excitation, hydrodynamics and diffusion, and molecular photophysics. Special attention is paid to multiple molecule crossings through the detection volume. Numerical realization of the theory is discussed. Measurements of burst size distributions in single B-phycoerythrin molecule detection experiments are presented and compared with theoretical predictions.

  15. Recent progress in electron scattering from atoms and molecules

    SciTech Connect (OSTI)

    Brunger, M. J.; Buckman, S. J.; Sullivan, J. P.; Palihawadana, P.; Jones, D. B.; Chiari, L.; Pettifer, Z.; Silva, G. B. da; Lopes, M. C. A.; Duque, H. V.; Masin, Z.; Gorfinkiel, J. D.; Garcia, G.; Hoshino, M.; Tanaka, H.; Limăo-Vieira, P.

    2014-03-05

    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.

  16. 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)

    2014-06-07

    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.

  17. The Role of H2 Molecules in Cosmological Structure Formation

    E-Print Network [OSTI]

    Tom Abel; Zoltan Haiman

    2000-02-08

    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.

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

    E-Print Network [OSTI]

    Bapat, Bhas

    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-UP OF MOLECULES USING SOFT X-RAYS RRCAT INDORE, JUNE 2012 3 / 27 #12;INTRODUCTION MOLECULES A molecule may

  19. Drugs in Cinema: Separating the Myths from Reality

    E-Print Network [OSTI]

    Iannicelli, Paul

    2001-01-01

    Drugs in Cinema: Separating the Myths from Reality PaulSUMMARY 7 (2000). DRUGS IN CINEMA policy has a significantviolence in film. DRUGS IN CINEMA III. HISTORY OF DRUG USE

  20. Method of monitoring photoactive organic molecules in-situ during gas-phase deposition of the photoactive organic molecules

    DOE Patents [OSTI]

    Forrest, Stephen R.; Vartanian, Garen; Rolin, Cedric

    2015-06-23

    A method for in-situ monitoring of gas-phase photoactive organic molecules in real time while depositing a film of the photoactive organic molecules on a substrate in a processing chamber for depositing the film includes irradiating the gas-phase photoactive organic molecules in the processing chamber with a radiation from a radiation source in-situ while depositing the film of the one or more organic materials and measuring the intensity of the resulting photoluminescence emission from the organic material. One or more processing parameters associated with the deposition process can be determined from the photoluminescence intensity data in real time providing useful feedback on the deposition process.

  1. 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 ...

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

    E-Print Network [OSTI]

    Yu, Joanna

    2005-01-01

    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 ...

  3. Computational modeling of biological molecule separation in nanofluidic devices

    E-Print Network [OSTI]

    Fayad, Ghassan Najib, 1982-

    2010-01-01

    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 ...

  4. Gas-phase electron diffraction studies of unstable molecules 

    E-Print Network [OSTI]

    Noble-Eddy, Robert

    2009-01-01

    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. INFRARED OBSERVATIONS OF VOLATILE MOLECULES IN COMET HALEBOPP

    E-Print Network [OSTI]

    Meyer-Vernet, Nicole

    ­slit spectroscopy --- of the space distribution of these species. With ISO, carbon dioxide was directly observed case the only remote­ sensing technique allowing to observe non­polar molecules such as CO 2

  6. Ab-initio path integral techniques for molecules

    E-Print Network [OSTI]

    Daejin Shin; Ming-Chak Ho; J. Shumway

    2006-11-09

    Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path integral Monte Carlo is quite costly, we can extract many properties without explicitly calculating the electronic energies. We demonstrate how physically relevant quantities, such as bond-length, vibrational spectra, and polarizabilities of molecules may be sampled directly from the path integral simulation using Matsubura (temperature) Green's functions (imaginary-time correlation functions). These calculations on the hydrogen molecule are a proof-of-concept, designed to motivate new work on fixed-node path-integral calculations for molecules.

  7. Free energy reconstruction from irreversible single- molecule pulling experiments

    E-Print Network [OSTI]

    Minh, David

    2007-01-01

    Free Energy Reconstruction from Irreversible Single-Molecule Pulling Experiments,” which was also a sourcefree energy reconstruction method [21, 22], as well as several extensions [39, 40]. The source ?

  8. Supporting Information The free energy landscape of small molecule

    E-Print Network [OSTI]

    Caflisch, Amedeo

    Supporting Information The free energy landscape of small molecule unbinding Danzhi Huang author keywords: FKBP; molecular dynamics; free energy surface; transition state; single exponential kinetics; complex network; Hammond behavior September 24, 2010 #12;Huang and Caflisch, The free energy

  9. Isolated menthone reductase and nucleic acid molecules encoding same

    DOE Patents [OSTI]

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

    2013-04-23

    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.

  10. Attosecond electron interferometry in atoms and molecules | Stanford...

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

    Soifer, SIMES Program Description The interaction between an intense ultrafast laser pulse with a gas of atoms and molecules can lead to the emission of attosecond-duration XUV...

  11. Calorimetric studies of small-molecule adsorption to carbon nanotubes

    E-Print Network [OSTI]

    Glab, Kristin Lena

    2009-01-01

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

  12. Quantitative Characterization of Filament Dynamics by Single-Molecule Lifetime

    E-Print Network [OSTI]

    Needleman, Daniel

    CHAPTER 29 Quantitative Characterization of Filament Dynamics by Single-Molecule Lifetime University, Cambridge, Massachusetts 02138 Abstract I. Introduction to Cytoskeletal Filament Dynamics II III. Theoretical Foundations A. Equivalence to the First-Passage Time Problem B. Models of Filament

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

    E-Print Network [OSTI]

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

    2008-01-01

    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 ...

  14. Stable Metal-Organic Frameworks Containing Single-Molecule Traps...

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

    Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme Encapsulation Previous Next List Dawei Feng, Tian-Fu Liu, Jie Su, Mathieu Bosch, Zhangwen Wei, Wei Wan,...

  15. What Determines the Sticking Probability of Water Molecules on Ice?

    SciTech Connect (OSTI)

    Batista, Enrique; Ayotte, Patrick; Bilic , Ante; Kay, Bruce D.; Jonsson, Hannes

    2005-11-22

    We present both experimental and theoretical studies of the sticking of water molecules on ice. The sticking probability is unity over a wide range in energy (0.5 eV–1.5 eV) when the molecules are incident along the surface normal, but drops as the angle increases at high incident energy. This is explained in terms of the strong orientational dependence of the interaction of the molecule with the surface and the time required for the reorientation of the molecule. The sticking probability is found to scale with the component of the incident velocity in the plane of the surface, unlike the commonly assumed normal or total energy scaling.

  16. ION-MOLECULE INTERACTIONS IN CROSSED-BEAMS

    E-Print Network [OSTI]

    Hansen, Steven George

    2010-01-01

    stripping velocity then, assuming the reaction is a simple Hof-mass velocity, as many ion-molecule reactions do, then Qof-mass velocity than will those of exoergic reactions. An

  17. Vaginal mesh grafts and the Food and Drug Administration

    E-Print Network [OSTI]

    Ostergard, Donald R.

    2010-01-01

    and the Food and Drug Administration Donald R. Ostergardthe food and drug administration's (FDA) 510(k) process of

  18. Stable configuration of a molecule as spontaneous symmetry breaking

    E-Print Network [OSTI]

    Vladimir Damljanovic

    2012-06-04

    In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective potential E which results from the Born-Oppenheimer approximation. In this paper we have presented a group of coordinate transformations which are the symmetries of functions E and V. We showed that the formula for dynamical representation, which has fundamental importance in the symmetry analysis of normal modes of a molecule, follows from these symmetries. In addition, we proved that every molecule has at least one normal mode belonging to the totally symmetric (and therefore Raman-active) irreducible representation of the point group of that molecule. Next, we used symmetries of V and E to analyze possible shapes of some molecule types. We applied both Abud-Sartori-Michel theorem and symmetry adapted expansion of the electronic effective potential around united atom. Finally, we derived an approximate relation which predicts order of magnitude of the vibration frequency from the bond length in a diatomic molecule.

  19. Testing Drugs Versus Testing For Drug Use: Private Risk Management in the Shadow of the Criminal Law

    E-Print Network [OSTI]

    MacCoun, Robert J.

    2007-01-01

    Preface: The Varieties of Drug Control at the Dawn of thetbl.1.1. Id. See Peter Reuter, Drug Use Measures: What AreBetween Student Illicit Drug Use and School Drug-Testing

  20. Palladium-catalyzed C-N cross-coupling reactions toward the synthesis of drug-like molecules

    E-Print Network [OSTI]

    McAvoy, Camille Z

    2012-01-01

    The development of methodologies for C-N bond formation reactions is an important scientific challenge because of many academic and industrial applications. This work will focus particularly on palladium-catalyzed ...

  1. 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 such that it is 98% accurate in the case of a user of that drug (e.g. it produces a positive result with probability .98 in the case that the tested individual uses the drug) and 90% accurate in the case of a non

  2. 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 .98 in the case that the tested individual uses the drug) and 90% accurate in the case of a non it is known that 10% of the entire population uses this drug. You test someone and the test is positive. What

  3. Junction adhesion molecule expression influences hematopoietic and endothelial commitment of murine embryonic stem cells

    E-Print Network [OSTI]

    Stankovich, Basha Lorraine

    2009-01-01

    OF CALIFORNIA, MERCED Junction Adhesion Molecule Expressionstem cells. Junction adhesion molecules influence cell fateBirchmeier W. Balancing cell adhesion and Wnt signaling, the

  4. The small molecule, genistein, increases hepcidin expression in human hepatocytes

    E-Print Network [OSTI]

    Zhen, Aileen W.

    Hepcidin, a peptide hormone that decreases intestinal iron absorption and macrophage iron release, is a potential drug target for patients with iron overload syndromes because its levels are inappropriately low in these ...

  5. Emerging pathogens: Dynamics, mutation and drug resistance

    SciTech Connect (OSTI)

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

    1997-10-01

    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.

  6. Automated High Throughput Drug Target Crystallography

    SciTech Connect (OSTI)

    Rupp, B

    2005-02-18

    The molecular structures of drug target proteins and receptors form the basis for 'rational' or structure guided drug design. The majority of target structures are experimentally determined by protein X-ray crystallography, which as evolved into a highly automated, high throughput drug discovery and screening tool. Process automation has accelerated tasks from parallel protein expression, fully automated crystallization, and rapid data collection to highly efficient structure determination methods. A thoroughly designed automation technology platform supported by a powerful informatics infrastructure forms the basis for optimal workflow implementation and the data mining and analysis tools to generate new leads from experimental protein drug target structures.

  7. Analysis of Assembly Bill 310: Prescription Drugs

    E-Print Network [OSTI]

    California Health Benefits Review Program (CHBRP)

    2011-01-01

    drugs related to infertility treatment (for those plans thatloss treatments; infertility treatments; smoking cessationfor the treatment of sexual dysfunction and infertility). In

  8. Modeling sympathetic cooling of molecules by ultracold atoms

    E-Print Network [OSTI]

    Lim, Jongseok; Hutson, Jeremy M; Tarbutt, M R

    2015-01-01

    We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li and CaF-Rb collisions, using model Lennard-Jones potentials adjusted to give typical values for the s-wave scattering length. Together with trajectory calculations, these differential cross sections are used to simulate the cooling of the molecules, the heating of the atoms, and the loss of atoms from the trap. We show that a hard-sphere collision model based on an energy-dependent momentum transport cross section accurately predicts the molecule cooling rate but underestimates the rates of atom heating and loss. Our simulations suggest that Rb is a more effective coolant than Li for ground-state molecules, and that the cooling dynamics are less sensitive to the exact value of the s-wave scattering length when Rb is used. Using realistic experimental parameters, we find th...

  9. In and out of the minor groove: interaction of an AT-rich DNA with the drug CD27

    SciTech Connect (OSTI)

    Acosta-Reyes, Francisco J. [Universitat Politécnica de Catalunya, Diagonal 647, 08028 Barcelona (Spain); Dardonville, Christophe [Instituto de Química Médica, IQM–CSIC, Juan de la Cierva 3, 28006 Madrid (Spain); Koning, Harry P. de; Natto, Manal [University of Glasgow, 120 University Place, Glasgow G12 8TA, Scotland (United Kingdom); Subirana, Juan A.; Campos, J. Lourdes, E-mail: lourdes.campos@upc.edu [Universitat Politécnica de Catalunya, Diagonal 647, 08028 Barcelona (Spain)

    2014-06-01

    New features of an antiprotozoal DNA minor-groove binding drug, which acts as a cross-linking agent, are presented. It also fills the minor groove of DNA completely and prevents the access of proteins. These features are also expected for other minor-groove binding drugs when associated with suitable DNA targets. The DNA of several pathogens is very rich in AT base pairs. Typical examples include the malaria parasite Plasmodium falciparum and the causative agents of trichomoniasis and trypanosomiases. This fact has prompted studies of drugs which interact with the minor groove of DNA, some of which are used in medical practice. Previous studies have been performed almost exclusively with the AATT sequence. New features should be uncovered through the study of different DNA sequences. In this paper, the crystal structure of the complex of the DNA duplex d(AAAATTTT){sub 2} with the dicationic drug 4, 4?-bis(imidazolinylamino)diphenylamine (CD27) is presented. The drug binds to the minor groove of DNA as expected, but it shows two new features that have not previously been described: (i) the drugs protrude from the DNA and interact with neighbouring molecules, so that they may act as cross-linking agents, and (ii) the drugs completely cover the whole minor groove of DNA and displace bound water. Thus, they may prevent the access to DNA of proteins such as AT-hook proteins. These features are also expected for other minor-groove binding drugs when associated with all-AT DNA. These findings allow a better understanding of this family of compounds and will help in the development of new, more effective drugs. New data on the biological interaction of CD27 with the causative agent of trichomoniasis, Trichomonas vaginalis, are also reported.

  10. Mechanical loading impacts intramuscular drug transport : impact on local drug delivery

    E-Print Network [OSTI]

    Wu, Peter I-Kung

    2008-01-01

    Controlled-release drug-delivery systems enable efficient and defined administration of therapeutic agents to target tissues. However, ultimate drug distribution and pharmacologic effect are determined by target tissue ...

  11. 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 ...

  12. Spectroscopy and reactions of vibrationally excited transient molecules

    SciTech Connect (OSTI)

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

    1993-12-01

    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.

  13. 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)

    1993-11-01

    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.

  14. Few-photon coherent nonlinear optics with a single molecule

    E-Print Network [OSTI]

    Maser, Andreas; Utikal, Tobias; Götzinger, Stephan; Sandoghdar, Vahid

    2015-01-01

    The pioneering experiments of linear spectroscopy were performed using flames in the 1800s, but nonlinear optical measurements had to wait until lasers became available in the twentieth century. Because the nonlinear cross section of materials is very small, usually macroscopic bulk samples and pulsed lasers are used. Numerous efforts have explored coherent nonlinear signal generation from individual nanoparticles or small atomic ensembles with millions of atoms. Experiments on a single semiconductor quantum dot have also been reported, albeit with a very small yield. Here, we report on coherent nonlinear spectroscopy of a single molecule under continuous-wave single-pass illumination, where efficient photon-molecule coupling in a tight focus allows switching of a laser beam by less than a handful of pump photons nearly resonant with the sharp molecular transition. Aside from their fundamental importance, our results emphasize the potential of organic molecules for applications such as quantum information pro...

  15. Large-scale prediction of adverse drug reactions using chemical, biological, and phenotypic properties of drugs

    E-Print Network [OSTI]

    Liu, Mei; Wu, Yonghui; Chen, Yukun; Sun, Jingchun; Zhao, Zhongming; Chen, Xue-wen; Matheny, Michael Edwin; Xu, Hua

    2012-06-19

    Abstract Objective Adverse drug reaction (ADR) is one of the major causes of failure in drug development. Severe ADRs that go undetected until the post-marketing phase of a drug often lead to patient morbidity. Accurate prediction of potential ADRs...

  16. Drug Testing Notification Form RV 2 May 22, 2013 DRUG TESTING NOTIFICATION FORM

    E-Print Network [OSTI]

    Drug Testing Notification Form RV 2 May 22, 2013 DRUG TESTING NOTIFICATION FORM Section 1: Employer testing collector. You are required to undergo urine drug testing as a condition of hiring. You must have of Collection: ___________________________ Date and time of Test* * For testing out side of Louisiana testing

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

    SciTech Connect (OSTI)

    Field, R.W.; Silbey, R.J.

    1990-01-01

    The formyl radical and the acetylene molecule were chosen for these studies. The visible and fluorescence spectra of the formyl radical were recorded, and the spectral results are used as a basis to explain the electronic structure. Optical-optical double resonance studies of acetylene were recorded, and the spectral results are interpreted. The results of Zeeman and Stark anticrossing and quantum beat studies of acetylene are reported, and they provide an unusually detailed view of both Intersystem Crossing and Internal Conversion in small polyatomic molecules. 22 references are cited as resulting from Department of Energy sponsorship of this project.

  18. Spectroscopic Investigations of Selected Cyclic and Bicyclic Molecules 

    E-Print Network [OSTI]

    McCann, Kathleen Rae

    2010-10-12

    fluorescence spectroscopy of jet-cooled molecules along with ultraviolet absorption spectroscopy. In recent years the group has investigated a number of bicyclic molecules containing the benzene ring including tetralin7 (TET) and 1,4-benzodioxan8 (14BZD.... stretch 3081 [3047] A? 26 35 Benzene stretch 756 722 2 2 C-H stretch [3072] [3028] 27 37 Benzene ring bend 712 682 3 3 C-H stretch 3060 R [3020] 28 39 Benzene ring bend 588 525 4 4 C-H stretch 3031 R [3005] 29 41 Sat. ring bend...

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

    E-Print Network [OSTI]

    Nikolay V. Golubev; Alexander I. Kuleff

    2015-02-19

    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.

  20. 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

    2015-03-01

    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, andmore »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.« less

  1. Extinction Monitor by Using a Dissociation of Hydrogen Molecule to Atoms with High Energy Proton Beam

    E-Print Network [OSTI]

    Itahashi, I; Arimoto, Y; Kuno, Y; Sato, A; Yoshida, M Y

    2008-01-01

    Extinction Monitor by Using a Dissociation of Hydrogen Molecule to Atoms with High Energy Proton Beam

  2. 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

  3. Antiplatelet and Anticoagulant Drugs in Interventional Radiology

    SciTech Connect (OSTI)

    Altenburg, Alexander; Haage, Patrick, E-mail: patrick.haage@helios-kliniken.de [University Hospital Witten/Herdecke, Department of Diagnostic and Interventional Radiology, HELIOS Klinikum Wuppertal (Germany)

    2012-02-15

    In treating peripheral arterial disease, a profound knowledge of antiplatelet and anticoagulative drug therapy is helpful to assure a positive clinical outcome and to anticipate and avoid complications. Side effects and drug interactions may have fatal consequences for the patient, so interventionalists should be aware of these risks and able to control them. Aspirin remains the first-line agent for antiplatelet monotherapy, with clopidogrel added where dual antiplatelet therapy is required. In case of suspected antiplatelet drug resistance, the dose of clopidogrel may be doubled; prasugrel or ticagrelor may be used alternatively. Glycoprotein IIb/IIIa inhibitors (abciximab or eptifibatide) may help in cases of hypercoagulability or acute embolic complications. Desmopressin, tranexamic acid, or platelet infusions may be used to decrease antiplatelet drug effects in case of bleeding. Intraprocedurally, anticoagulant therapy treatment with unfractionated heparin (UFH) still is the means of choice, although low molecular-weight heparins (LMWH) are suitable, particularly for postinterventional treatment. Adaption of LMWH dose is often required in renal insufficiency, which is frequently found in elderly patients. Protamine sulphate is an effective antagonist for UFH; however, this effect is less for LMWH. Newer antithrombotic drugs, such as direct thrombin inhibitors or factor X inhibitors, have limited importance in periprocedural treatment, with the exception of treating patients with heparin-induced thrombocytopenia (HIT). Nevertheless, knowing pharmacologic properties of the newer drugs facilitate correct bridging of patients treated with such drugs. This article provides a comprehensive overview of antiplatelet and anticoagulant drugs for use before, during, and after interventional radiological procedures.

  4. 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 Yervoy—at $120,000 for a course of therapy. The drug was associated with an incremental increase in life expectancy of ...

  5. 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 University and Students' Union Table of Contents Page Drugs Policy Statement 2 Drugs Policy 3 1. Introduction 2. Who is covered by the policy? 3. Aims of the policy 5. What do we mean by illegal drugs? 4

  6. Direct effect of diagnostic ultrasound on genetically interesting molecules

    SciTech Connect (OSTI)

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

    1981-01-01

    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)

  7. Timedependent variational approach to molecules in strong laser fields

    E-Print Network [OSTI]

    Gross, E.K.U.

    solution find correlated approach improves significantly a mean­field treatment, especially laser fields molecular binding forces. For instance, electric field atomic nucleus first bohr orbit hydrogen atom field progress been made, situation less advanced molecules additional nuclear degrees freedom tremendously

  8. TECHNICAL ADVANCE Minitags for small molecules: detecting targets of reactive

    E-Print Network [OSTI]

    Bogyo, Matthew

    and salicylic acid), secondary metabolites and exogenous small molecules like herbicides or growth regulators in living plant tissues using `click chemistry' Farnusch Kaschani1 , Steven H. L. Verhelst2, , Paul F. van , Matthew Bogyo2 and Renier A. L. van der Hoorn1,4, * 1 Plant Chemetics Lab, Chemical Genomics Centre

  9. A Mountain Pass for Reacting Molecules Mathieu LEWIN

    E-Print Network [OSTI]

    A Mountain Pass for Reacting Molecules Mathieu LEWIN CEREMADE, CNRS UMR 7534, Universit'e Paris IX nuclei, and look for a mountain pass point between the two minima in the non­relativistic Schr by the mountain pass method are not compact. This enables us to identify precisely the possible values

  10. Catalyzed Molecule Replication in an Artificial Chemistry Thomas E. Portegys

    E-Print Network [OSTI]

    Portegys, Thomas E.

    Catalyzed Molecule Replication in an Artificial Chemistry Thomas E. Portegys Illinois State University Campus Box 5150 Normal, Illinois, USA 61790-5150 portegys@ilstu.edu Abstract This paper and Ikegami's autocatalytic membrane formation (1999), and lattice molecular systems (McMullin and Varela 1997

  11. Positron-molecule interactions: Resonant attachment, annihilation, and bound states

    E-Print Network [OSTI]

    Gribakin, Gleb

    , Northern Ireland, United Kingdom J. A. Young Jet Propulsion Laboratory, California Institute of Technology with the number of vibrational degrees of freedom, approximately as the fourth power of the number of atoms. Positron-molecule wave function 2563 D. Direct annihilation: Virtual and weakly bound positron states 2564

  12. Single Molecule Study of Cellulase Hydrolysis of Crystalline Cellulose

    SciTech Connect (OSTI)

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

    2009-12-01

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

  13. Evolvable Self-Replicating Molecules in an Artificial Chemistry

    E-Print Network [OSTI]

    Turk, Greg

    -reproducing organizational form constructing itself in a simple environment and capable of evolution'. One motivation environment based on a sim- ple physics and chemistry that supports self-replicating molecules somewhat with [9] that artificial chemistries are a good medium in which to study early evolution. Keywords

  14. Coulomb pairing resonances in multiple-ring aromatic molecules

    E-Print Network [OSTI]

    Huber, D L

    2015-01-01

    We present an analysis of the Coulomb pairing resonances observed in photo-double-ionization studies of CnHm aromatic molecules with multiple benzene-like rings. It is applied to naphthalene, anthracene, phenanthrene, pyrene and coronene, all of which have six-member rings, and azulene which is comprised of a five-member and a seven-member ring. There is a high energy resonance at ~ 40 eV that is found in all of the molecules cited and is associated with paired electrons localized on carbon sites on the perimeter of the molecule, each of which having two carbon sites as nearest neighbors. The low energy resonance at 10 eV, which is found only in pyrene and coronene, is attributed to the formation of paired electrons localized on arrays of interior carbon atoms that have the point symmetry of the molecule with each carbon atom having three nearest neighbors. The origin of the anomalous increase in the doubly charged to singly charged parent-ion ratio that is found above the 40 eV resonance in all of the cited ...

  15. Cysteine engineering of polyproteins for single-molecule force spectroscopy

    E-Print Network [OSTI]

    Dietz, Hendrik

    polyprotein construction. The basic concept of cysteine engineering of polyproteins is out- lined in Figure 1Cysteine engineering of polyproteins for single- molecule force spectroscopy Hendrik Dietz, Morten. We describe in detail the method to construct polyproteins with precisely controlled linkage

  16. Molecules, muscles, and machines: Universal performance characteristics of motors

    E-Print Network [OSTI]

    Marden, James

    Molecules, muscles, and machines: Universal performance characteristics of motors James H. Marden, piston engines, electric motors, and all types of jets. Dependence of force production and stress of materials and mechanisms. Organisms and machines move by exerting forces on their external environment

  17. Atoms, Molecules, Moles and Their Masses M. Kostic

    E-Print Network [OSTI]

    Kostic, Milivoje M.

    1 mol) of any substance is a fixed number, i.e. Avogadro's number ( 23 10022.6 AN ) of elementary.e. Avogadro's number, or 6.022E23 elementary particles. Since different elementary particles have different substance represent the mass in grams of Avogadro's number of atoms or molecules (whatever the substance

  18. REGULAR ARTICLE Transport properties of chrysazine-type molecules

    E-Print Network [OSTI]

    Gross, E.K.U.

    ­voltage characteristics of these isomers are calculated for two different connections of the molecule to gold leads and its connection to the leads can be identified by its transport characteristics. The calculated in miniaturization as well as clock speed. On the theoretical side, the generic task is to calculate the current

  19. Analyte sensing mediated by adapter/carrier molecules

    DOE Patents [OSTI]

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

    2002-07-30

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

  20. 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

  1. Filming the Birth of Molecules and Accompanying Solvent Rearrangement

    E-Print Network [OSTI]

    Ihee, Hyotcherl

    the products. As a result, the properties of the solvent significantly affect the energy landscape, rates of Chemistry, Technical University of Denmark, Kemitorvet 207, 2800 Kgs. Lyngby, Denmark # Synchrotron Soleil Supporting Information ABSTRACT: Molecules are often born with high energy and large-amplitude vibrations

  2. 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

  3. Modeling Multiple Drugs on Lung Cancer and Normal Cells using Regression

    E-Print Network [OSTI]

    Chen, Michelle

    2013-01-01

    Drug Combination . . . . . . . . . . . . . . . .n 27 vii List of Tables Drug Concentration . . . . . . .Factorial Designs in Antiviral Drug Stud- ies. ” Quality and

  4. An implantable device for localized drug delivery and sensing

    E-Print Network [OSTI]

    Daniel, Karen D

    2009-01-01

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

  5. Ancient Proteins Help Unravel a Modern Cancer Drug's Mechanism

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

    Ancient Proteins Help Unravel a Modern Cancer Drug's Mechanism Ancient Proteins Help Unravel a Modern Cancer Drug's Mechanism Print Tuesday, 23 June 2015 13:00 The cancer drug...

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

    E-Print Network [OSTI]

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

    2015-01-01

    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

  7. Drugs in Cinema: Separating the Myths from Reality

    E-Print Network [OSTI]

    Iannicelli, Paul

    2001-01-01

    Introduction: The Evolution of Drug Abuse in Americain HAND- BOOK OF DRUG CONTROL IN THE UNITED STATES (James A.See JOSEPH SPILLANE, MODERN DRUG, MODERN MENANCE 214 (1994).

  8. Optimizing Combination Therapies with Existing and Future CML Drugs

    E-Print Network [OSTI]

    Katouli, Allen A.; Komarova, Natalia L.

    2010-01-01

    kinase inhibitors. Nat Rev Drug Discov 3: 1001–10. 12.screen: high efficacy of drug combinations. Blood 108: 2332–Abl kinase domain mutations, drug resistance, and the road

  9. The Role of Transporters in the Pharmacokinetics of Orally Administered Drugs

    E-Print Network [OSTI]

    Shugarts, Sarah; Benet, Leslie Z.

    2009-01-01

    A, Benet LZ. Effects of drug transporters on volume of4. Mizuno N, Sugiyama Y. Drug transporters: their role andand development of new drugs. Drug Metab. Pharmacokinet.

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

    DOE Patents [OSTI]

    Mehlhorn, Rolf Joachim (Richmond, CA)

    1998-01-01

    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.

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

    DOE Patents [OSTI]

    Mehlhorn, R.J.

    1998-06-09

    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.

  12. 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

    2012-01-01

    International Journal of Drug Policy 10: 319-28. Zinberg,Norman E. 1984. Drug, Set, and Setting: The Basis forand Mirrors: The War on Drugs and the Politics of Failure.

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

    SciTech Connect (OSTI)

    Iancu, Violeta

    2006-08-01

    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

  14. Flow cytometry aids basic cell biology research and drug discovery

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

    Flow cytometry aids basic cell biology research and drug discovery Flow cytometry aids basic cell biology research and drug discovery Life Technologies Corporation and LANL have...

  15. 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's Nanotechnology Center are creating novel tools and developing new methods for crucial research areas of drug

  16. Ancient Proteins Help Unravel a Modern Cancer Drug's Mechanism

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

    Ancient Proteins Help Unravel a Modern Cancer Drug's Mechanism Print The cancer drug Gleevec is extremely specific, binding and inhibiting only the cancer-causing tyrosine protein...

  17. Computational model of local intravascular drug delivery

    E-Print Network [OSTI]

    Balakrishnan, Brinda

    2007-01-01

    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 ...

  18. 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 ...

  19. Rethinking America’s Illegal Drug Policy

    E-Print Network [OSTI]

    Donohue III, John J.

    2011-01-01

    Drugs (ESSPAOD). 2003. The ESPAD Report 2003: Alcohol andModintryckoffset. http://www.espad.org/documents/Espad/ESPAD_reports/The_2003_ESPAD_report.pdf. Fainaru, Steve, and

  20. Rethinking America’s Illegal Drug Policy

    E-Print Network [OSTI]

    Donohue III, John J.

    2011-01-01

    Throwing Away the Key or the Taxpayer’s Money? Santa Monica,sell these drugs has cost taxpayers billions of dollars eachdiffusely and the individual taxpayer cannot easily measure

  1. NEW APPROACHES IN UNDERSTANDING DRUG METABOLISM

    E-Print Network [OSTI]

    Hart, Steven N.

    2011-02-22

    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 ...

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

    E-Print Network [OSTI]

    Shoichi Toyabe; Eiro Muneyuki

    2015-01-16

    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.

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

    DOE Patents [OSTI]

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

    1998-06-23

    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.

  4. Relative collision cross-sections of organic molecules

    SciTech Connect (OSTI)

    Roussis, S.G.; Fedora, J.W. [Sarnia Research Centre (Canada)

    1994-12-31

    Quantitative relationships between various ions in MS/MS experiments require the knowledge of the total collision cross-sections of the precursor ions. Precursor ions with different masses or chemical structures may have different cross-sections for collision-induced dissociation and ion loss upon collision with a target molecule. The absolute total collision cross-section is difficult to measure directly. Its determination is highly dependent on the collision system and the instrumental parameters. It depends on the kinetic energy of the ion, the pumping efficiency and the acceptance angle of the instrument. However, for the same mass spectrometer the instrumental parameters are constant. Relative collision cross-sections can be thus obtained for collisions of different organic molecules with the same target gas.

  5. Nonlinear behavior of vibrating molecules on suspended graphene waveguides

    E-Print Network [OSTI]

    Banerjee, Amrita

    2015-01-01

    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).

  6. Laser Induced Molecular Spectroscopy of Zn{sub 2} Molecule

    SciTech Connect (OSTI)

    Singh, Subhash C.; Gopal, Ram [Laser Spectroscopy and Nanomaterials Lab, Department of Physics, University of Allahabad, Allahabad-211002 (India)

    2008-11-14

    Laser produced spectra of zinc molecule have been recorded in the region of 540-670 nm using second harmonics of Nd: YAG laser, computer--controlled TRIAX 320 M monochromator with a reciprocal linear dispersion 2.64 nm/mm fitted with ICCD detector. The spectrum consists of 35 bands, which are classified into D ({sup 1} product {sub u}){yields}A({sup 3} product {sub g}) and C ({sup 1}{sigma}{sub u}{sup +}){yields}A({sup 3} product {sub g}) systems. We have recorded the florescence spectrum of zinc dimer by pumping and probing with the same laser, which proves that produced molecules are stable for more than 0.1 seconds.

  7. Using Coupled Harmonic Oscillators to Model Some Greenhouse Gas Molecules

    SciTech Connect (OSTI)

    Go, Clark Kendrick C.; Maquiling, Joel T.

    2010-07-28

    Common greenhouse gas molecules SF{sub 6}, NO{sub 2}, CH{sub 4}, and CO{sub 2} are modeled as harmonic oscillators whose potential and kinetic energies are derived. Using the Euler-Lagrange equation, their equations of motion are derived and their phase portraits are plotted. The authors use these data to attempt to explain the lifespan of these gases in the atmosphere.

  8. Ro-vibrational Relaxation Dynamics of PbF Molecules

    SciTech Connect (OSTI)

    Neil Shafer-Ray

    2011-04-08

    In 1950 Purcell and Ramsey suggested that the electron might have a CP-violating electric dipole moment (e-EDM) proportional to its spin angular momentum. This possibility initiated an ongoing hunt for the e-EDM that has been spurred on by the recognition of the importance of CP-violation to the formation of a matter-dominated universe[2] as well as a difference in magnitude of the Supersymmetric and Standard Model[4] prediction for its value. The current limit on the e-EDM is 1.6Eâ??27 e·cm as determined in a Ramsey beam resonance study of the Tl atom. The PbF molecule provides a unique opportunity to measure the e-EDM. The moleculeâ??s odd electron, heavy mass, and large internal field combine to give it an intrinsic sensitivity to an e-EDM that is over three orders of magnitude bigger than that of the Tl atom. In addition to this increased intrinsic sensitivity, the ground state of the PbF molecule allows for a "magic" electric field at which the magnetic moment vanishes[7]. All of these advantages create an opportunity to significantly lower the current limit on the e-EDM. These advantages can only be realized if an intense source of ground-state PbF molecules can be created and detected with high efficiency. The scope of this project is to (1) create a rotationally cold molecular beam source of PbF, (2) achieve a continuous ionization scheme for sensitive state selective detection of the PbF molecule.

  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)

    2010-03-16

    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. Density Functional Theory with Dissipation: Transport through Single Molecules

    SciTech Connect (OSTI)

    Kieron Burke

    2012-04-30

    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.

  11. Watching individual molecules flex within lipid membranes using SERS

    E-Print Network [OSTI]

    Taylor, Richard W.; Benz, Felix; Sigle, Daniel O.; Bowman, Richard W.; Bao, Peng; Roth, Johannes S.; Heath, George R.; Evans, Stephen D.; Baumberg, Jeremy J.

    2014-08-12

    , with estimates that in adenine molecules 10% bond contraction yields a 5 cm21 shift15,25,33. This flexing of the lipid mole- cules within the probed gap thus causes both amplitude and fre- quency fluctuations. Conventional measurements average over all... . & Levin, I. W. Hydrocarbon chain trans-gauche isomerization in phospholipid bilayer gel assemblies. Biochemistry 1, 642–647 (2001). 28. Bunow, R. & Levin,W. Raman spectra and vibrational assignments for deuterated membrane lipids 1,2-Dipalmitoyl...

  12. Self-assembly of Active Colloidal Molecules with Dynamic Function

    E-Print Network [OSTI]

    Rodrigo Soto; Ramin Golestanian

    2015-02-25

    Catalytically active colloids maintain non-equilibrium conditions in which they produce and deplete chemicals and hence effectively act as sources and sinks of molecules. While individual colloids that are symmetrically coated do not exhibit any form of dynamical activity, the concentration fields resulting from their chemical activity decay as $1/r$ and produce gradients that attract or repel other colloids depending on their surface chemistry and ambient variables. This results in a non-equilibrium analogue of ionic systems, but with the remarkable novel feature of action-reaction symmetry breaking. We study solutions of such chemically active colloids in dilute conditions when they join up to form molecules via generalized ionic bonds, and discuss how we can achieve structures with time dependent functionality. In particular, we study a molecule that adopts a spontaneous oscillatory pattern of conformations, and another that exhibits a run-and-tumble dynamics similar to bacteria. Our study shows that catalytically active colloids could be used for designing self-assembled structures that posses dynamical functionalities that are determined by their prescribed 3D structures, a strategy that follows the design principle of proteins.

  13. 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...

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

    E-Print Network [OSTI]

    Kim, Yong-ju

    2013-01-01

    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 ...

  15. A distribution-based method to resolve single-molecule Förster resonance energy transfer observations

    E-Print Network [OSTI]

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

    2011-04-12

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

  16. February 2011 1906: Pure Food & Drugs Act regulated

    E-Print Network [OSTI]

    Arslan, Hüseyin

    February 2011 #12; 1906: Pure Food & Drugs Act ­ regulated adultered/misbranded food & drugs 1938: Food, Drugs, & Cosmetics Acts ­ required premarket review for safety 1962: FDCA Amendments ­ the birth for investigations of new drugs, including a requirement for informed consent #12; 21 CFR 312 Subpart A ­ general

  17. Aerosolized Delivery of Antifungal Agents

    E-Print Network [OSTI]

    Le, Jennifer; Schiller, Daryl S.

    2010-01-01

    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

  18. Chemists are concerned with molecules; their archi-tecture, physical properties, and the physical and chemi-

    E-Print Network [OSTI]

    Rioux, Frank

    and chemi- cal transformations which they undergo. But molecules, so the theory goes, are made up of atoms

  19. 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

  20. Mar. Drugs 2015, 13, 3154-3181; doi:10.3390/md13053154 marine drugs

    E-Print Network [OSTI]

    Paré, Paul W.

    Mar. Drugs 2015, 13, 3154-3181; doi:10.3390/md13053154 marine drugs ISSN 1660-3397 www.mdpi.com/journal/marinedrugs Review Molecular Architecture and Biomedical Leads of Terpenes from Red Sea Marine Invertebrates Mohamed Costantino Received: 9 April 2015 / Accepted: 7 May 2015 / Published: 20 May 2015 Abstract: Marine

  1. Mar. Drugs 2013, 11, 4370-4389; doi:10.3390/md11114370 marine drugs

    E-Print Network [OSTI]

    Eirin Lopez, Jose Maria

    Mar. Drugs 2013, 11, 4370-4389; doi:10.3390/md11114370 marine drugs ISSN 1660-3397 www.mdpi.com/journal/marinedrugs Review Bivalve Omics: State of the Art and Potential Applications for the Biomonitoring of Harmful Marine of the marine ecosystem, constitute very valuable commercial resources in aquaculture, and have been widely used

  2. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

    E-Print Network [OSTI]

    Martin, Jan M.L.

    Performance of W4 theory for spectroscopic constants and electrical properties of small molecules Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate

  3. Do Water Molecules Mediate Protein-DNA Recognition? Ch. Koti Reddy, Achintya Das and B. Jayaram*

    E-Print Network [OSTI]

    Jayaram, Bhyravabotla

    Do Water Molecules Mediate Protein-DNA Recognition? Ch. Koti Reddy, Achintya Das and B. Jayaram analysis of interfacial water molecules in the structures of 109 unique protein-DNA complexes is presented together with a new view on their role in protein-DNA recognition. Location of interfacial water molecules

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

    E-Print Network [OSTI]

    Zhao, Huimin

    Directed Evolution of Soluble Single-chain Human Class II MHC Molecules Olga Esteban1 and Huimin complex (MHC) class II molecules are mem- brane-anchored heterodimers that present antigenic peptides (HLA) class II MHC DR1 molecules without cova- lently attached peptides (scDR1ab). Specifically

  5. Improved quantum Monte Carlo calculation of the ground-state energy of the hydrogen molecule

    E-Print Network [OSTI]

    Anderson, James B.

    Improved 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 calculations of the energy of the hydrogen molecule and increasingly accurate experimental measurements

  6. 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 Andréi 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

  7. 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 calculations of the electronic energy of the ground state of the water molecule yield energies lower than those for the electronic energy of the ground state of the water molecule. The energy given by a fixed-node quantum Monte

  8. Drug Free Workplace This notice is intended to meet the requirements of the Drug Free Workplace Act of 1988,

    E-Print Network [OSTI]

    Nicholson, Bruce J.

    Drug Free Workplace This notice is intended to meet the requirements of the Drug Free Workplace Act of 1988, United States Code Title 41, Chapter 81, and the Drug Free Schools and Communities Act Amendments revision date of September 1, 2016. Notice In accordance with the Drug Free Schools and Communities Act

  9. Predicting Drug-Target Interaction for New Drugs Using Enhanced Similarity Measures and Super-Target Clustering1

    E-Print Network [OSTI]

    Chin, Francis Y.L.

    Predicting Drug-Target Interaction for New Drugs Using Enhanced Similarity Measures and Super.hku.hk, FYLC: chin@cs.hku.hk * To whom correspondence should be addressed. Abstract--Predicting drug-target interaction using computa- tional approaches is an important step in drug discovery and repositioning

  10. Section 21: Drug Discovery/Delivery Pharmacokinetic Considerations of Local Drug Delivery to the Inner Ear by

    E-Print Network [OSTI]

    Salt, Alec N.

    1 Section 21: Drug Discovery/Delivery Pharmacokinetic Considerations of Local Drug Delivery.Plontke@uni-tuebingen.de Although there is increasing interest in the local delivery of drugs to the inner ear by applying them to the round window (RW) membrane, most drug application protocols have been empirically- based. As a result

  11. 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

  12. BEAM TRANSPORT AND STORAGE WITH COLD NEUTRAL ATOMS AND MOLECULES

    SciTech Connect (OSTI)

    Walstrom, Peter L.

    2012-05-15

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

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

    SciTech Connect (OSTI)

    Kirsten Larson Genson

    2005-12-27

    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.

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

    SciTech Connect (OSTI)

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

    1993-12-01

    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.

  15. 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)

    1993-12-01

    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.

  16. Continuous guided beams of slow and internally cold polar molecules

    E-Print Network [OSTI]

    Sommer, Christian; Motsch, Michael; Pohle, Sebastian; Bayerl, Josef; Pinkse, Pepijn W H; Rempe, Gerhard

    2008-01-01

    We describe the combination of buffer-gas cooling with electrostatic velocity filtering to produce a high-flux continuous guided beam of internally cold and slow polar molecules. In a previous paper (L.D. van Buuren et al., arXiv:0806.2523v1) we presented results on density and state purity for guided beams of ammonia and formaldehyde using an optimized set-up. Here we describe in more detail the technical aspects of the cryogenic source, its operation, and the optimization experiments that we performed to obtain best performance. The versatility of the source is demonstrated by the production of guided beams of different molecular species.

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

    SciTech Connect (OSTI)

    Sunney Xie, Wei Min, Chris Freudiger, Sijia Lu

    2012-01-18

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

  18. 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

    2015-02-28

    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.

  19. Adiabatic field-free alignment of asymmetric top molecules with an optical centrifuge

    E-Print Network [OSTI]

    Korobenko, A

    2015-01-01

    We use an optical centrifuge to align asymmetric top $\\mathrm{SO_2}$ molecules by adiabatically spinning their most polarizable O-O axis. The effective centrifugal potential in the rotating frame confines sulfur atoms to the plane of the laser-induced rotation, leading to the planar molecular alignment which persists after the molecules are released from the centrifuge. Periodic appearance of the full three-dimensional alignment, typically observed only with linear and symmetric top molecules, is also detected. Together with strong in-plane centrifugal forces, which bend the molecules by up to 10 degrees, permanent field-free alignment offers new ways of controlling molecules with laser light.

  20. 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)

    2013-11-10

    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.

  1. 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)

    2008-02-15

    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.

  2. 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

    2006-01-01

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

  3. Alcohol and Other Drugs Education and Prevention

    E-Print Network [OSTI]

    . · The School's commitment to conducting a biennial review of its program. Employees, like students, are coveredAlcohol and Other Drugs Education and Prevention Policy Responsible Administrative Unit: Student.0 BACKGROUND AND PURPOSE The Colorado School of Mines is committed to: · Providing students educational

  4. RELATED ARTICLES Pricey Hepatitis C Drug Draws

    E-Print Network [OSTI]

    Kay, Mark A.

    Listen Tweet 28 RELATED ARTICLES Pricey Hepatitis C Drug Draws Criticism World Hepatitis Day Highlights Global Scourge, Hopes for Treatment News / Health Elimination of Chronic Hepatitis Feasible FILE A nurse vaccinates a child against hepatitis to prevent disease in Constitucion, Chile. Lisa Schlein July

  5. Triaxial Electrospun Nanofiber Membranes for Controlled Dual Release of Functional Molecules

    E-Print Network [OSTI]

    Cincinnati, University of

    . KEYWORDS: electrospinning, triaxial structure, nanofiber, dual release, controlled delivery INTRODUCTION produced by single nozzle electrospinning have been reported earlier,8 but the loaded drug experienced fibers have been investigated for the controlled release of drugs/proteins. Coaxial electrospinning

  6. ATP molecule ATP molecule

    E-Print Network [OSTI]

    calculate the total energy of a system for all atomic positions. Stable structures correspond to local minima in the energy ''surface'', and the energy required to perform the transition from one structure to another (the energy ''barrier'') determines the rate at which the reaction can proceed. Accurate solutions

  7. Algebraic-matrix calculation of vibrational levels of triatomic molecules

    E-Print Network [OSTI]

    Sedivcova-Uhlikova, T; Manini, Nicola

    2009-01-01

    We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which can be based on entirely {\\it ab initio} data, is parameterized as a product Morse-cosine expansion, expressed in bond-angle internal coordinates, and includes explicit interactions among the local modes. We describe the stretching degrees of freedom in the framework of a Morse-type expansion on a suitable algebraic basis, which provides exact analytical expressions for the elements of a sparse Hamiltonian matrix. Likewise, we use a cosine power expansion on a spherical harmonics basis for the bending degree of freedom. The resulting matrix representation in the product space is very sparse and vibrational levels and eigenfunctions can be obtained by efficient diagonalization techniques. We apply this method to carbonyl sulfide OCS, hydrogen cyanide HCN, water H$_2$O, and ...

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

    SciTech Connect (OSTI)

    Zhu, Chongqin; Li, Hui; Meng, Sheng

    2014-11-14

    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 Ĺ 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.

  9. 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

    2015-01-01

    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.

  10. Gaussian Process Model for Collision Dynamics of Complex Molecules

    E-Print Network [OSTI]

    Cui, Jie

    2015-01-01

    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 ...

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

    E-Print Network [OSTI]

    Yaghoob Naimi; Javad Vahedi

    2014-12-05

    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.

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

    SciTech Connect (OSTI)

    Longfellow, C.A. |

    1996-05-01

    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.

  13. 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 ...

  14. Regression analysis of oncology drug licensing deal values

    E-Print Network [OSTI]

    Hawkins, Paul Allen

    2006-01-01

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

  15. 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),...

  16. Optimization of preclinical profiling operations in drug discovery

    E-Print Network [OSTI]

    Heiney, John P. (John Patrick)

    2007-01-01

    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 ...

  17. Measuring the effects of drugs on single cancer cell growth

    E-Print Network [OSTI]

    Weng, Yaochung

    2012-01-01

    Understanding the effectiveness of a drug therapy on halting disease progression is an essential aspect of cancer biology. Conventional assays that study cell behavior after a drug intervention report the average response ...

  18. Specific and general binding in arterial drug delivery

    E-Print Network [OSTI]

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

    2005-01-01

    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 ...

  19. Amphiphilic linear-dendritic block copolymers for drug delivery

    E-Print Network [OSTI]

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

    2007-01-01

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

  20. Alignment strategies for drug product process development and manufacturing

    E-Print Network [OSTI]

    Garvin, Christopher John

    2012-01-01

    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 ...

  1. Overcoming Drug Resistance by Co-Targeting Marzieh Ayati1

    E-Print Network [OSTI]

    Wong, Limsoon

    , Statistics and Computer Science, University of Tehran, Tehran, Iran Abstract Removal or suppression of key to the drug. Communica- tion to the resistance machinery---e.g., efflux pumps and drug-modifying enzymes

  2. 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...

  3. Microneedle delivery for improved efficacy of antiretroviral and antibiotic drugs

    E-Print Network [OSTI]

    Stauber, Zachary Jason

    2012-01-01

    Two classes of drugs, antiretrovirals and antibiotics, could benefit greatly from delivery through microneedles. Microneedles (MN) offer an increase in efficacy for these drugs by providing delivery to the lymphatic system ...

  4. Progress toward a Colon Targeting Nanoparticle Based Drug Delivery System 

    E-Print Network [OSTI]

    Yu, Xiao

    2012-07-16

    Hydrophobic drug paclitaxel nanoparticles (PAX NPs) and pH sensitive hydrogels were prepared in this study to build a colon targeting nanoparticle based drug delivery system for oral administration. Negative charged PAX NPs at the size of 110...

  5. Research Articles Combining Drug and Gene Similarity Measures

    E-Print Network [OSTI]

    Sharan, Roded

    of drug-drug and gene-gene similarity measures, combined with a logistic regression component to detection problems due to multiple gene and compound names. Additional attempts were based on reverse

  6. Aspirin and non-steroidal anti-inflammatory drugs for cancer prevention: an international consensus statement.

    E-Print Network [OSTI]

    2009-01-01

    nonsteroidal anti-in? ammatory drugs and risk of colorectalof nonsteroidal antiin? ammatory drugs: a pooled analysis ofsteroidal anti-in? ammatory drugs on colorectal adenomas:

  7. Anti-cancer drugs elicit re-expression of UDP-glucuronosyltransferases in melanoma cells.

    E-Print Network [OSTI]

    Dellinger, Ryan W; Matundan, Harry H; Ahmed, Amelia S; Duong, Priscilla H; Meyskens, Frank L Jr

    2012-01-01

    effect of valproic acid on drug and steroid glucuronidationglucuronosyltrans- ferases. Curr Drug Metab 1: 143–161. 10.aerodigestive tract tissues. Drug Metab Dispos 30: 397–403.

  8. Spin-dependent electron transport in zinc- and manganese-doped adenine molecules

    SciTech Connect (OSTI)

    Simchi, Hamidreza; Esmaeilzadeh, Mahdi Mazidabadi, Hossein

    2014-01-28

    The spin-dependent electron transport properties of zinc- and manganese-doped adenine molecules connected to zigzag graphene leads are studied in the zero bias regime using the non-equilibrium Green's function method. The conductance of the adenine molecule increased and became spin-dependent when a zinc or manganese atom was doped into the molecules. The effects of a transverse electric field on the spin-polarization of the transmitted electrons were investigated and the spin-polarization was controlled by changing the transverse electric field. Under the presence of a transverse electric field, both the zinc- and manganese-doped adenine molecules acted as spin-filters. The maximum spin-polarization of the manganese-doped adenine molecule was greater than the molecule doped with zinc.

  9. Drug-Free Federal Workplace Testing Implementation Program

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

    1988-07-29

    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

  10. 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

  11. UNIVERSITY OF ABERDEEN POLICY ON DRUGS AND ALCOHOL

    E-Print Network [OSTI]

    Neri, Peter

    UNIVERSITY OF ABERDEEN POLICY ON DRUGS AND ALCOHOL 1 INTRODUCTION 1.1 The University of Aberdeen, and the introduction of a drugs and alcohol policy is intended to form an integral part of that approach. 1 and consistently. The University recognises that alcohol/drug dependency is an illness and will be treated

  12. An Algorithmic Framework for Predicting Side-Effects of Drugs

    E-Print Network [OSTI]

    Sharan, Roded

    An Algorithmic Framework for Predicting Side-Effects of Drugs Nir Atias and Roded Sharan Blavatnik,roded}@post.tau.ac.il Abstract. One of the critical stages in drug development is the iden- tification of potential side effects for promising drug leads. Large scale clinical experiments aimed at discovering such side effects are very

  13. Drug-free Workplace Policy Responsible Administrative Unit: Human Resources

    E-Print Network [OSTI]

    Drug-free Workplace Policy Responsible Administrative Unit: Human Resources Policy Contact, students, and other individuals in our workplace and campus community. Alcohol abuse and drug use can pose.1 There are many risks associated with the use of illicit drugs and the abuse of alcohol, including physical

  14. 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)

    2002-01-01

    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.

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

    E-Print Network [OSTI]

    Wood, Michelle

    2011-12-31

    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 ...

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

    E-Print Network [OSTI]

    Chau, Ying

    2005-01-01

    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 ...

  17. Mathematical modeling and simulation of intravascular drug delivery from drug-eluting stents with biodegradable PLGA coating

    E-Print Network [OSTI]

    Zhu, Xiaoxiang, Ph. D. Massachusetts Institute of Technology

    2014-01-01

    Drug-eluting stents (DES) are commonly used in coronary angioplasty procedures. A DES elutes drug compounds from a thin polymeric coating into the surrounding coronary artery tissue to reduce in-stent restenosis (a significant ...

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

    SciTech Connect (OSTI)

    Andrews, Lester

    2014-10-17

    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.

  19. Alternative modulation of protein–protein interactions by small molecules

    E-Print Network [OSTI]

    Fischer, Gerhard; Rossmann, Maxim; Hyvönen, Marko

    2015-05-15

    F0 (RG7112)Recently, bromodomains (BD) have moved into the focus of cancer drug discovery programs due to the enticing ability to control the activity of multiple genes activity simultaneously. BDs are sensors of epigenetic modifica- tions... , sclerosis 1AJ, 1A9, 1A8, 1A7, 1A6, 1A5, 1A4, 1A3, 15E, 14Z, 14X, 13F, 0NS, WSH, EAM (i-BET762), 73B (I-BET726, GSK1324726A), 9S3, 1K0 (RVX208) r, egeneration 2LK, 2LO, 2LL n EN5, EN5, JJ1, 7AH, A6K, A6M, UEK, VIQ, QMI, 2CB, 2CD, PS8 r BEN, 9LI, BZI, 0QW, 0QX...

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

    E-Print Network [OSTI]

    A Esposito; F Piccinini; A Pilloni; AD Polosa

    2013-05-02

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

  1. Peptidogenomics approaches to study peptidic molecules from unsequenced microbes and that observed from imaging mass spectrometry

    E-Print Network [OSTI]

    Wu, Cheng-Hsuan

    2012-01-01

    a continuing dialogue. Microbes and Infection. 2002, 4: 309-molecules from unsequenced microbes and that observed frommolecules from unsequenced microbes and that observed from

  2. Fast recognition of single molecules based on single event photon statistics

    E-Print Network [OSTI]

    Shuangli Dong; Tao Huang; Yuan Liu; Jun Wang; Guofeng Zhang; Liantuan Xiao+; Suotang Jia

    2007-08-02

    Mandel Q-parameter, which is determined from single event photon statistics, provides an alternative to differentiate single-molecule with fluorescence detection. In this work, by using the Q-parameter of the sample fluorescence compared to that of an ideal double-molecule system with the same average photon number, we present a novel and fast approach for identifying single molecules based on single event photon statistics analyses, compared with commonly used two-time correlation measurements. The error estimates for critical values of photon statistics are also presented for single-molecule determination.

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

    E-Print Network [OSTI]

    Choi, Charina

    2012-01-01

    Synthesis of Nanocrystal Molecules with Inorganic Interconnections Semiconductor nanocrystals, typically consisting of II-VI or III-V semiconductor materials,

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

    E-Print Network [OSTI]

    Choi, Charina L

    2010-01-01

    Synthesis of Nanocrystal Molecules with Inorganic Interconnections Semiconductor nanocrystals, typically consisting of II-VI or III-V semiconductor materials,

  5. Intercellular adhesion and pathfinding molecule T-cadherin in the development of the nervous system

    E-Print Network [OSTI]

    VanSteenhouse, Harper C.

    2007-01-01

    of homophilic cadherin adhesion. Biophys J 84:4033-4042.endocytosis terminates adhesion allowing contact mediatedDISSERTATION Intercellular Adhesion and Pathfinding Molecule

  6. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks...

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

    Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Previous Next List Kyuho Lee, Joshua D. Howe,...

  7. Intracellular Tracking of Single Native Molecules with Electroporation-Delivered Quantum Dots

    E-Print Network [OSTI]

    Lu, Chang

    Intracellular Tracking of Single Native Molecules with Electroporation-Delivered Quantum Dots Chen Sun, Zhenning Cao, Min Wu, and Chang Lu*,,§ School of Biomedical Engineering and Sciences, Virginia

  8. AutoDrug: fully automated macromolecular crystallography workflows for fragment-based drug discovery

    SciTech Connect (OSTI)

    Tsai, Yingssu; McPhillips, Scott E.; González, Ana; McPhillips, Timothy M.; Zinn, Daniel; Cohen, Aina E.; Feese, Michael D.; Bushnell, David; Tiefenbrunn, Theresa; Stout, C. David; Ludaescher, Bertram; Hedman, Britt; Hodgson, Keith O.; Soltis, S. Michael

    2013-05-01

    New software has been developed for automating the experimental and data-processing stages of fragment-based drug discovery at a macromolecular crystallography beamline. A new workflow-automation framework orchestrates beamline-control and data-analysis software while organizing results from multiple samples. AutoDrug is software based upon the scientific workflow paradigm that integrates the Stanford Synchrotron Radiation Lightsource macromolecular crystallography beamlines and third-party processing software to automate the crystallography steps of the fragment-based drug-discovery process. AutoDrug screens a cassette of fragment-soaked crystals, selects crystals for data collection based on screening results and user-specified criteria and determines optimal data-collection strategies. It then collects and processes diffraction data, performs molecular replacement using provided models and detects electron density that is likely to arise from bound fragments. All processes are fully automated, i.e. are performed without user interaction or supervision. Samples can be screened in groups corresponding to particular proteins, crystal forms and/or soaking conditions. A single AutoDrug run is only limited by the capacity of the sample-storage dewar at the beamline: currently 288 samples. AutoDrug was developed in conjunction with RestFlow, a new scientific workflow-automation framework. RestFlow simplifies the design of AutoDrug by managing the flow of data and the organization of results and by orchestrating the execution of computational pipeline steps. It also simplifies the execution and interaction of third-party programs and the beamline-control system. Modeling AutoDrug as a scientific workflow enables multiple variants that meet the requirements of different user groups to be developed and supported. A workflow tailored to mimic the crystallography stages comprising the drug-discovery pipeline of CoCrystal Discovery Inc. has been deployed and successfully demonstrated. This workflow was run once on the same 96 samples that the group had examined manually and the workflow cycled successfully through all of the samples, collected data from the same samples that were selected manually and located the same peaks of unmodeled density in the resulting difference Fourier maps.

  9. Drug testing Example for Conditional Probability and Bayes Theorem 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 and Bayes Theorem Suppose that a drug test a positive result with probability .98 in the case that the tested individual uses the drug) and 90% accurate not use the drug). Suppose it is known that 10% of the entire population uses this drug. You test someone

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

    E-Print Network [OSTI]

    Seto, Jennifer Elizabeth

    2011-01-01

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

  11. Open quantum system approach to single-molecule spectroscopy

    E-Print Network [OSTI]

    Adrian A. Budini

    2009-02-23

    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.

  12. 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

    2015-01-01

    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...

  13. Observing a coherent superposition of an atom and a molecule

    SciTech Connect (OSTI)

    Dowling, Mark R. [School of Physical Sciences, University of Queensland, St. Lucia, Queensland 4072 (Australia); Bartlett, Stephen D. [School of Physics, University of Sydney, Sydney, New South Wales 2006 (Australia); Rudolph, Terry [Optics Section, Blackett Laboratory, Imperial College London, London SW7 2BW (United Kingdom); Institute for Mathematical Sciences, Imperial College London, London SW7 2BW (United Kingdom); Spekkens, Robert W. [Department of Applied Mathematics and Theoretical Physics, University of Cambridge, Cambridge CB3 0WA (United Kingdom)

    2006-11-15

    We demonstrate that it is possible, in principle, to perform a Ramsey-type interference experiment to exhibit a coherent superposition of a single atom and a diatomic molecule. This gedanken experiment, based on the techniques of Aharonov and Susskind [Phys. Rev. 155, 1428 (1967)], explicitly violates the commonly accepted superselection rule that forbids coherent superpositions of eigenstates of differing atom number. A Bose-Einstein condensate plays the role of a reference frame that allows for coherent operations analogous to Ramsey pulses. We also investigate an analogous gedanken experiment to exhibit a coherent superposition of a single boson and a fermion, violating the commonly accepted superselection rule forbidding coherent superpositions of states of differing particle statistics. In this case, the reference frame is realized by a multimode state of many fermions. This latter case reproduces all of the relevant features of Ramsey interferometry, including Ramsey fringes over many repetitions of the experiment. However, the apparent inability of this proposed experiment to produce well-defined relative phases between two distinct systems each described by a coherent superposition of a boson and a fermion demonstrates that there are additional, outstanding requirements to fully 'lift' the univalence superselection rule.

  14. An efficient basis set representation for calculating electrons in molecules

    E-Print Network [OSTI]

    Jeremiah R. Jones; Francois-Henry Rouet; Keith V. Lawler; Eugene Vecharynski; Khaled Z. Ibrahim; Samuel Williams; Brant Abeln; Chao Yang; Daniel J. Haxton; C. William McCurdy; Xiaoye S. Li; Thomas N. Rescigno

    2015-07-13

    The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionization potentials are reported for one- (He^+, H_2^+ ), two- (H_2, He), ten- (CH_4) and 56-electron (C_8H_8) systems.

  15. Molecular multipole moments of water molecules in ice Ih

    SciTech Connect (OSTI)

    Batista, E.R. [Department of Physics, Box 351560, University of Washington, Seattle, Washington 98195-1560 (United States)] [Department of Physics, Box 351560, University of Washington, Seattle, Washington 98195-1560 (United States); [Department of Chemistry, Box 351700, University of Washington, Seattle, Washington 98195-1700 (United States); Xantheas, S.S. [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 906 Battelle Boulevard, PO Box 999, MS K1-96, Richland, Washington 99352 (United States)] [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 906 Battelle Boulevard, PO Box 999, MS K1-96, Richland, Washington 99352 (United States); Jonsson, H. [Department of Chemistry, Box 351700, University of Washington, Seattle, Washington 98195-1700 (United States)] [Department of Chemistry, Box 351700, University of Washington, Seattle, Washington 98195-1700 (United States)

    1998-09-01

    We have used an induction model including dipole, dipole{endash}quadrupole, quadrupole{endash}quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The self-consistent induction calculations gave an average total dipole moment of 3.09 D, a 67{percent} increase over the dipole moment of an isolated water molecule. A previous, more approximate induction model study by Coulson and Eisenberg [Proc. R. Soc. Lond. A {bold 291}, 445 (1966)] suggested a significantly smaller average value of 2.6 D. This value has been used extensively in recent years as a reference point in the development of various polarizable interaction potentials for water as well as for assessment of the convergence of water cluster properties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenberg but rather due to the use of less accurate values for the molecular multipoles in these earlier calculations. {copyright} {ital 1998 American Institute of Physics.}

  16. 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

    2015-04-05

    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.

  17. Shot-Noise Limited Single-Molecule FRET Histograms: Comparison between Theory and Experiments

    E-Print Network [OSTI]

    Michalet, Xavier

    Shot-Noise Limited Single-Molecule FRET Histograms: Comparison between Theory and Experiments Eyal the best fit shot-noise limited proximity ratio histogram (PRH) in single-molecule fluorescence resonant potential artifacts affecting the calculation of the best fit shot-noise limited PRH. This algorithm

  18. Theory of Transport of Long Polymer Molecules through Carbon Nanotube Channels Chenyu Wei* and Deepak Srivastava

    E-Print Network [OSTI]

    Wei, Chenyu

    Theory of Transport of Long Polymer Molecules through Carbon Nanotube Channels Chenyu Wei May 2003; published 5 December 2003) A theory of transport of long chain polymer molecules through carbon nanotube (CNT) channels is developed using the Fokker-Planck equation and direct molecular

  19. Solution of a mountain pass problem for the isomerization of a molecule with one

    E-Print Network [OSTI]

    Solution of a mountain pass problem for the isomerization of a molecule with one free atom Mathieu atom, the latter having two distinct possible stable positions. We then look for a mountain pass point of a mountain pass point without any as­ sumption on the molecules at infinity, improving our previous results

  20. Ref: 13/132 10 July 2013 Patent for molecule that helps fight cancer

    E-Print Network [OSTI]

    Molinari, Marc

    Ref: 13/132 10 July 2013 Patent for molecule that helps fight cancer A key activation molecule which enables the body's own immune system to fight cancer, developed by the University of Southampton to fight cancer. It is this process that has been issued the patent entitled: Human immune therapies using

  1. 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

  2. Method and apparatus for passive optical dosimeter comprising caged dye molecules

    DOE Patents [OSTI]

    Sandison, David R. (Edgewood, NM)

    2001-07-03

    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.

  3. Labeling Proteins with Small Molecules by Site-Specific Posttranslational Modification

    E-Print Network [OSTI]

    Yin, Jun

    Labeling Proteins with Small Molecules by Site-Specific Posttranslational Modification Jun Yin, Fei of proteins with small synthetic molecules has been an important approach for the elucidation of protein probes into proteins allows the detection of protein conformational dynamics and the real-time tracking

  4. Small Molecule Screen Reveals Regulation of Survival Motor Neuron Protein Abundance by Ras Proteins

    E-Print Network [OSTI]

    Stockwell, Brent R.

    Small Molecule Screen Reveals Regulation of Survival Motor Neuron Protein Abundance by Ras Proteins States *S Supporting Information ABSTRACT: Small molecule modulators of protein activity have proven invaluable in the study of protein function and regulation. While inhibitors of protein activity

  5. 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

    2014-01-14

    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.

  6. Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation

    E-Print Network [OSTI]

    Swihart, Mark T.

    Mechanism Generation Hsi-Wu Wong, Xuegeng Li, Mark T. Swihart, and Linda J. Broadbelt*, Department, 2002 Automated mechanism generation is an attractive way to understand the fundamental kinetics molecules apart as they are generated. The graph theoretic foundation allows molecules to be identified

  7. Tuning the Fluorescence Emission Spectra of a Single Molecule with a Variable Optical Subwavelength Metal Microcavity

    E-Print Network [OSTI]

    Enderlein, Jörg

    Tuning the Fluorescence Emission Spectra of a Single Molecule with a Variable Optical Subwavelength on changing the fluorescence emission spectrum of a single molecule by embedding it within a tunable planar and coupling are both frequency dependent, this leads to a renormalization of the emission spectrum

  8. Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data

    E-Print Network [OSTI]

    Nielsen, Steven O.

    Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental the application of a recently proposed methodology to develop CG MD models for phenyl-based molecules. This method the model, comparison to AA MD and experimental data will be presented in section IV. Final

  9. Electron-Impact lonization Cross Sections for Polyatomic Molecules, Radicals, and Ions

    E-Print Network [OSTI]

    .S.A. Abstract. The binary-encounter-Bethe(BEB) model for calculating electron-impact ionization cross sections for molecules is described with emphasis on polyatomic molecules and their radicals and ions. The BEB model the molecular cross section. The BEB model produces reliable ionization cross sections from the threshold

  10. A microfluidic mixing system for single-molecule measurements Shawn H. Pfeil,1

    E-Print Network [OSTI]

    Bigelow, Stephen

    A microfluidic mixing system for single-molecule measurements Shawn H. Pfeil,1 Charles E This article describes the design and fabrication of a microfluidic mixing system optimized for ultrasensitive commonly encountered in single-molecule microfluidic measurements. Mixing devices are replica-molded22

  11. Single-molecule studies highlight conformational heterogeneity in the early folding steps of a

    E-Print Network [OSTI]

    Scherer, Norbert F.

    of Bacillus subtilis RNase P RNA is investigated by single-molecule fluorescence reso- nance energy transfer of the Mg2 -dependent single-molecule FRET efficiency reveals two previously undetermined folding of intermediates with different degrees of kinetic isolation and that folding occurs under kinetic control

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

    DOE Patents [OSTI]

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

    2009-12-29

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

  13. Single-molecule spectroscopy reveals polymer effects of disordered proteins in crowded environments

    E-Print Network [OSTI]

    Schuler, Ben

    Single-molecule spectroscopy reveals polymer effects of disordered proteins in crowded environments for review December 4, 2013) Intrinsically disordered proteins (IDPs) are involved in a wide range be essential contributions to the physics governing the crowded cellular milieu. single-molecule FRET

  14. 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

  15. Key Role of Active-Site Water Molecules in Bacteriorhodopsin Proton-Transfer Reactions

    SciTech Connect (OSTI)

    Bondar, A.N. [University of California, Irvine; Baudry, Jerome Y [ORNL; Suhai, Sandor [German Cancer Research Center, Heidelberg; Fischer, S. [University of Heidelberg; Smith, Jeremy C [ORNL

    2008-10-01

    The functional mechanism of the light-driven proton pump protein bacteriorhodopsin depends on the location of water molecules in the active site at various stages of the photocycle and on their roles in the proton-transfer steps. Here, free energy computations indicate that electrostatic interactions favor the presence of a cytoplasmic-side water molecule hydrogen bonding to the retinal Schiff base in the state preceding proton transfer from the retinal Schiff base to Asp85. However, the nonequilibrium nature of the pumping process means that the probability of occupancy of a water molecule in a given site depends both on the free energies of insertion of the water molecule in this and other sites during the preceding photocycle steps and on the kinetic accessibility of these sites on the time scale of the reaction steps. The presence of the cytoplasmic-side water molecule has a dramatic effect on the mechanism of proton transfer: the proton is channeled on the Thr89 side of the retinal, whereas the transfer on the Asp212 side is hindered. Reaction-path simulations and molecular dynamics simulations indicate that the presence of the cytoplasmic-side water molecule permits a low-energy bacteriorhodopsin conformer in which the water molecule bridges the twisted retinal Schiff base and the proton acceptor Asp85. From this low-energy conformer, proton transfer occurs via a concerted mechanism in which the water molecule participates as an intermediate proton carrier.

  16. Spin-Polarized Transport through Single Manganese Phthalocyanine Molecules on a Co Nanoisland

    E-Print Network [OSTI]

    Lin, Minn-Tsong

    energy than the CoPc molecule has,10 which would tune such states efficiently and achieve featured by the X-ray absorption spectroscopy2,11 or STM,12,13 a direct SP-STM transport measurement of the MnSpin-Polarized Transport through Single Manganese Phthalocyanine Molecules on a Co Nanoisland

  17. A SNPshot of PubMed to associate genetic variants with drugs, diseases, and adverse reactions

    E-Print Network [OSTI]

    Baral, Chitta

    A SNPshot of PubMed to associate genetic variants with drugs, diseases, and adverse reactions Jörg, drug efficacy, and drug responses between individuals and sub-populations. Wrong dosages of drugs can lead to severe adverse drug reac- tions in individuals whose drug metabolism drastically differs from

  18. A search for interaction among combinations of drugs of abuse and the use of isobolographic analysis

    E-Print Network [OSTI]

    Obradovic, Zoran

    Commentary A search for interaction among combinations of drugs of abuse and the use: abused drugs, drug combinations, isobole, multi-drug abuse, synergy SUMMARY What is known and Objective: Individuals who abuse drugs usually use more than one substance. Toxic consequences of single and multi-drug

  19. Theory of diatomic molecules in an external electromagnetic field from first quantum mechanical principles

    E-Print Network [OSTI]

    Sindelka, M; Sindelka, Milan; Moiseyev, Nimrod

    2006-01-01

    We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to a variety of specific applications. Such as, alignment or orientation of molecules by lasers, trapping of ultracold molecules in optical traps, molecular optics and interferometry, rovibrational spectroscopy of molecules in the presence of intense laser light, or generation of high order harmonics from molecules. Starting from the first quantum mechanical principles, we derive an appropriate molecular Hamiltonian suitable for description of the center of mass, rotational, vibrational and electronic molecular motions driven by the field within the electric dipole approximation. Consequently, the concept of the Born-Oppenheimer separation between the electronic and the nuclear degrees of freedom in the presence of an electromagnetic field is introduced. Special cases of the d...

  20. Liquids that form due to dynamics of the molecules that depend on the local density

    E-Print Network [OSTI]

    Richard P. Sear

    2015-03-26

    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.

  1. Measurement of the Formation Rate of Muonic Hydrogen Molecules

    E-Print Network [OSTI]

    MuCap Collaboration; V. A. Andreev; T. I. Banks; R. M. Carey; T. A. Case; S. M. Clayton; K. M. Crowe; J. Deutsch; J. Egger; S. J. Freedman; V. A. Ganzha; T. Gorringe; F. E. Gray; D. W. Hertzog; M. Hildebrandt; P. Kammel; B. Kiburg; S. Knaack; P. A. Kravtsov; A. G. Krivshich; B. Lauss; K. R. Lynch; E. M. Maev; O. E. Maev; F. Mulhauser; C. Petitjean; G. E. Petrov; R. Prieels; G. N. Schapkin; G. G. Semenchuk; M. A. Soroka; V. Tishchenko; A. A. Vasilyev; A. A. Vorobyov; M. E. Vznuzdaev; P. Winter

    2015-02-03

    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 time distribution of decay electrons. Results: The pp\\mu\\ formation rate was measured as \\lambda_pp\\mu = (2.01 +- 0.06(stat) +- 0.03(sys)) 10^6 s^-1. This result updates the \\lambda_pp\\mu\\ value used in the above mentioned MuCap publication. Conclusions: The 2.5x higher precision compared to earlier experiments and the fact that the measurement was performed at nearly identical conditions to the main data taking, reduces the uncertainty induced by \\lambda_pp\\mu\\ to a minor contribution to the overall uncertainty of \\Lambda_S and g_P, as determined in MuCap. Our final value for \\lambda_pp\\mu\\ shifts \\Lambda_S and g_P by less than one tenth of their respective uncertainties compared to our results published earlier.

  2. 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. González-Lezana; N. Balakrishnan; S. Kotochigova

    2014-10-28

    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.

  3. 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

  4. Resonance reactions and enhancement of weak interactions in collisions of cold molecules

    SciTech Connect (OSTI)

    Flambaum, V. V.; Ginges, J. S. M. [School of Physics, University of New South Wales, Sydney 2052 (Australia)

    2006-08-15

    With the creation of ultracold atoms and molecules, a new type of chemistry - 'resonance' chemistry - emerges: chemical reactions can occur when the energy of colliding atoms and molecules matches a bound state of the combined molecule (Feshbach resonance). This chemistry is rather similar to reactions that take place in nuclei at low energies. In this paper we suggest some problems for future experimental and theoretical work related to the resonance chemistry of ultracold molecules. Molecular Bose-Einstein condensates are particularly interesting because in this system collisions and chemical reactions are extremely sensitive to weak fields; also, a preferred reaction channel may be enhanced due to a finite number of final states. The sensitivity to weak fields arises due to the high density of narrow compound resonances and the macroscopic number of molecules with kinetic energy E=0 (in the ground state of a mean-field potential). The high sensitivity to the magnetic field may be used to measure the distribution of energy intervals, widths, and magnetic moments of compound resonances and study the onset of quantum chaos. A difference in the production rate of right-handed and left-handed chiral molecules may be produced by external electric E and magnetic B fields and the finite width {gamma} of the resonance (correlation {gamma}E{center_dot}B). The same effect may be produced by the parity-violating energy difference in chiral molecules.

  5. 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 Print Type 2 diabetes mellitus (T2DM), characterized by abnormally high blood glucose levels, affects hundreds of millions of...

  6. Intratumor heterogeneity alters most effective drugs in designed combinations

    E-Print Network [OSTI]

    Zhao, Boyang

    The substantial spatial and temporal heterogeneity observed in patient tumors poses considerable challenges for the design of effective drug combinations with predictable outcomes. Currently, the implications of tissue ...

  7. Nobel Laureate speaks on antibiotics and drug resistance | ornl...

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

    Nobel Laureate speaks on antibiotics and drug resistance Ramakrishnan cited several pioneers of antibiotic research in his talk. Ramakrishnan cited several pioneers of antibiotic...

  8. Cellulose, Chitosan, and Keratin Composite Materials. Controlled Drug Release

    E-Print Network [OSTI]

    Reid, Scott A.

    Cellulose, Chitosan, and Keratin Composite Materials. Controlled Drug Release Chieu D. Tran 53201, United States *S Supporting Information ABSTRACT: A method was developed in which cellulose (CEL

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

    E-Print Network [OSTI]

    Wu, Peter I-Kung

    2007-01-01

    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 ...

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

    Energy Savers [EERE]

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

  11. 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

    2013-06-01

    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 structure–activity 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 80–81% 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.

  12. 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

    2012-01-01

    for cis-1.11. Table 1.3 Atomic coordinates and equivalentfor cis-1.9. Table 1.10 Atomic coordinates and equivalentfor cis-1.13. Table 1.16 Atomic coordinates and equivalent

  13. 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

    2011-11-24

    The MDM2 and MDM4 oncoproteins are both involved in regulating the tumour suppressor, p53. While the MDM2–p53 interface is structurally and biophysically well characterised, the MDM4-p53 interaction has only recently ...

  14. Comment on ``Ramsey Fringes in a Bose-Einstein Condensate between Atoms and Molecules''

    E-Print Network [OSTI]

    Eric Braaten; H. -W. Hammer; M. Kusunoki

    2003-01-24

    In Phys. Rev. Lett. 89, 180401 (2002) [cond-mat/0204504], Kokkelmans and Holland interpret the results of a recent experiment at JILA that demonstrated atom-molecule coherence in a Bose-Einstein condensate. Using a mean-field approximation to a resonance field theory involving an atom condensate and a molecular condensate, they find that the molecular condensate is tiny compared to the atom condensate. We show that if the probability for the molecular field to create a diatomic molecule is correctly included, the numbers of atoms in the atom condensate and in the condensate of diatomic molecules are comparable.

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

    E-Print Network [OSTI]

    D. N. McKinsey; W. H. Lippincott; J. Nikkel; W. Rellergert

    2005-03-11

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

  16. Charge-induced spin polarization in non-magnetic organic molecule Alq$_{3}$

    E-Print Network [OSTI]

    Tarafder, Kartick; Oppeneer, Peter

    2010-01-01

    Electrical injection in organic semiconductors is a key prerequisite for the realization of organic spintronics. Using density-functional theory calculations we report the effect of electron transfer into the organic molecule Alq$_3$. Our first-principles simulations show that electron injection spontaneously spin-polarizes non-magnetic Alq$_3$ with a magnetic moment linearly increasing with induced charge. An asymmetry of the Al--N bond lengths leads to an asymmetric distribution of injected charge over the molecule. The spin-polarization arises from a filling of dominantly the nitrogen $p_z$ orbitals in the molecule's LUMO together with ferromagnetic coupling of the spins on the quinoline rings.

  17. Field-free long-lived alignment of molecules in extreme rotational states

    E-Print Network [OSTI]

    Milner, A A; Milner, V

    2015-01-01

    We introduce a new optical tool - a "two-dimensional optical centrifuge", capable of aligning molecules in extreme rotational states. Unlike the conventional centrifuge, which confines the molecules in the plane of their rotation, its two-dimensional version aligns the molecules along a well-defined axis, similarly to the effect of a single linearly polarized laser pulse, but at a much higher level of rotational excitation. The increased robustness of ultra-high rotational states with respect to collisions results in a longer life time of the created alignment in dense media, offering new possibilities for studying and utilizing aligned molecular ensembles under ambient conditions.

  18. 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

  19. 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

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

    SciTech Connect (OSTI)

    Rosenfeldt, Hans; Kropp, Timothy; Benson, Kimberly; Ricci, M. Stacey; McGuinn, W. David; Verbois, S. Leigh

    2010-03-01

    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.

  1. Sensitive standoff nonlinear spectroscopic studies of gas- and condensed-phase molecules in ambient conditions for environmental and security applications

    E-Print Network [OSTI]

    Gregerson, Marc Sannes

    2012-01-01

    weight Lorentzian: N A = Avogadro’s number, ? = collisionalequation: Molecules = moles * Avogadro’s number opposite ˝ c

  2. 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)

    2010-03-01

    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.

  3. 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

  4. Noise-induced dynamic symmetry breaking and stochastic transitions in ABA molecules: II. Symmetricantisymmetric normal mode switching

    E-Print Network [OSTI]

    Cao, Jianshu

    Noise-induced dynamic symmetry breaking and stochastic transitions in ABA molecules: II. Symmetric molecules a b s t r a c t The second paper of the series discusses the effect of thermal noise on the stretching vibrational dynam- ics of symmetric triatomic ABA molecules. In particular, noise

  5. Statistics of Single-Molecule Detection Jo1rg Enderlein,* David L. Robbins, W. Patrick Ambrose, Peter M. Goodwin, and

    E-Print Network [OSTI]

    Enderlein, Jörg

    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

  6. Sequential nonadiabatic excitation of large molecules and ions driven by strong laser fields Alexei N. Markevitch,1

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Sequential nonadiabatic excitation of large molecules and ions driven by strong laser fields Alexei molecules and resulting molecular ions. The sequential nonadiabatic excitation is accelerated with a molecule is governed by the interplay of electron system characteristics and the laser pulse parameters

  7. 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

  8. The Effect of Lepton Mass on the Energy and Bond Length of the Hydrogen Molecule Ion Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    The Effect of Lepton Mass on the Energy and Bond Length of the Hydrogen Molecule Ion Frank Rioux geometry (bond length) and energy of the hydrogen molecule ion. The electron has several heavy weight). The molecular orbital for the hydrogen molecule ion is formed as a linear combination of scaled hydrogenic 1s

  9. A photo-driven dual-frequency addressable optical device of banana-shaped molecules

    SciTech Connect (OSTI)

    Krishna Prasad, S., E-mail: skpras@gmail.com; Lakshmi Madhuri, P.; Hiremath, Uma S.; Yelamaggad, C. V. [Centre for Soft Matter Research, Jalahalli, Bangalore 560 013 (India)

    2014-03-17

    We propose a photonic switch employing a blend of host banana-shaped liquid crystalline molecules and guest photoisomerizable calamitic molecules. The material exhibits a change in the sign of the dielectric anisotropy switching from positive to negative, at a certain crossover frequency of the probing field. The consequent change in electric torque can be used to alter the orientation of the molecules between surface-determined and field-driven optical states resulting in a large change in the optical transmission characteristics. Here, we demonstrate the realization of this feature by an unpolarized UV beam, the first of its kind for banana-shaped molecules. The underlying principle of photoisomerization eliminates the need for a second driving frequency. The device also acts as a reversible conductance switch with an order of magnitude increase of conductivity brought about by light. Possible usage of this for optically driven display devices and image storage applications is suggested.

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

    SciTech Connect (OSTI)

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

    2011-02-15

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

  11. Electron ionization of open/closed chain isocarbonic molecules relevant in plasma processing: Theoretical cross sections

    SciTech Connect (OSTI)

    Patel, Umang R., E-mail: umangpatel193@yahoo.ca [Gandhinagar Institute of Technology, Moti Bhoyan, Gandhinagar-382721, Gujarat (India); Sardar Patel University, Vallabh Vidyanagar-388120, Gujarat (India); Joshipura, K. N.; Pandya, Siddharth H. [Sardar Patel University, Vallabh Vidyanagar-388120, Gujarat (India)] [Sardar Patel University, Vallabh Vidyanagar-388120, Gujarat (India); Kothari, Harshit N. [Universal College of Engineering and Technology, Moti Bhoyan, Gandhinagar-382721, Gujarat (India)] [Universal College of Engineering and Technology, Moti Bhoyan, Gandhinagar-382721, Gujarat (India)

    2014-01-28

    In this paper, we report theoretical electron impact ionization cross sections from threshold to 2000 eV for isocarbonic open chain molecules C{sub 4}H{sub 6}, C{sub 4}H{sub 8}, C{sub 4}F{sub 6} including their isomers, and closed chain molecules c-C{sub 4}H{sub 8} and c-C{sub 4}F{sub 8}. Theoretical formalism employed presently, viz., Complex Scattering Potential-ionization contribution method has been used successfully for a variety of polyatomic molecules. The present ionization calculations are very important since results available for the studied targets are either scarce or none. Our work affords comparison of C{sub 4} containing hydrocarbon versus fluorocarbon molecules. Comparisons of the present ionization cross sections are made wherever possible, and new ionization data are also presented.

  12. Assembly and detection of viruses and biological molecules on inorganic surfaces

    E-Print Network [OSTI]

    Sinensky, Asher Keeling

    2007-01-01

    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 ...

  13. Laminar flow cells for single-molecule studies of DNA-protein interactions

    E-Print Network [OSTI]

    Cai, Long

    Laminar flow cells for single-molecule studies of DNA-protein interactions Laurence R Brewer1 in which the interactions of proteins with DNA have been studied within the confines of laminar flow cells

  14. Common messenger molecules and cell types demonstrating neuroendocrine-immune interactions in the chicken 

    E-Print Network [OSTI]

    Oubre, Cherie Morgan

    2006-08-16

    The aim of this study was to identify common messenger molecules used in both the immune and the neuroendocrine systems in birds, and to shed light on a cell type within the bursa of Fabricius that has historically been ...

  15. Quantifying the Entropy of Binding for Water Molecules in Protein Cavities by Computing Correlations

    E-Print Network [OSTI]

    Huggins, David J.

    2014-12-17

    Protein structural analysis demonstrates that water molecules are commonly found in the internal cavities of proteins. Analysis of experimental data on the entropies of inorganic crystals suggests that the entropic cost of transferring such a water...

  16. Stability conditions of diatomic molecules in Heisenbergs picture: inspired from the stability theory of lasers

    E-Print Network [OSTI]

    Jahanpanah, Jafar

    2015-01-01

    The vibrational motion equations of both homo and hetero-nuclei diatomic molecules are here derived for the first time. A diatomic molecule is first considered as a one dimensional quantum mechanics oscillator. The second and third-order Hamiltonian operators are then formed by substituting the number operator for the quantum number in the corresponding vibrational energy eigenvalues. The expectation values of relative position and linear momentum operators of two oscillating atoms are calculated by solving Heisenbergs equations of motion. Subsequently, the expectation values of potential and kinetics energy operators are evaluated in all different vibrational levels of Morse potential. On the other hand, the stability theory of optical oscillators (lasers) is exploited to determine the stability conditions of an oscillating diatomic molecule.It is peculiarly turned out that the diatomic molecules are exactly dissociated at the energy level in which their equations of motion become unstable. We also determine...

  17. Growth of large molecules and small grains T. J. Millar 1

    E-Print Network [OSTI]

    Millar, Tom

    but have large abun- dances of both small, H 2 O, NH 3 , H 2 S, CH 4 , and large, methanol CH 3 OH, ethanol from a family of molecules, the polycyclic aromatic hydrocarbons (PAHs) [12]. They are normally

  18. Fast Flow Microfluidics and Single-Molecule Fluorescence for the Rapid Characterization of ?-Synuclein Oligomers

    E-Print Network [OSTI]

    Horrocks, Mathew H.; Tosatto, Laura; Dear, Alexander J.; Garcia, Gonzalo A.; Iljina, Marija; Cremades, Nunilo; Serra, Mauro Dalla; Knowles, Tuomas P. J.; Dobson, Christopher M.; Klenerman, David

    2015-08-10

    traditional biochemical techniques. By combining fast-flow microfluidics with single-molecule fluorescence, we are able to rapidly follow the process by which oligomers of ?S are formed and to characterize the species themselves. We have used the technique...

  19. Modeling and simulation of stochastic phenomena in carbon nanotube-based single molecule sensors

    E-Print Network [OSTI]

    Ulissi, Zachary Ward

    2015-01-01

    Shrinking sensors to the nanoscale introduces novel selectivity mechanisms and enables the ultimate sensitivity limit, single-molecule detection. Single-walled carbon nanotubes, with a bright fluorescence signal and no ...

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

    SciTech Connect (OSTI)

    Choi, Charina L; Alivisatos, A Paul

    2009-10-20

    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.

  1. NANOFLUIDIC SINGLE MOLECULE DETECTION (SMD) FOR PROTEIN DETECTION AND INTERACTION DYNAMICS STUDY 

    E-Print Network [OSTI]

    Jing, Nan

    2010-07-14

    , and proteins are electro-kinetically driven through the fluidic channel with external voltage source. Commercial functionalized Quantum Dots (Qdots) are used as fluorescent labels due to its various advantages over conventional organic dyes for single molecule...

  2. Synthetic mimics of mammalian cell surface receptors: prosthetic molecules that augment living cells

    E-Print Network [OSTI]

    Peterson, Blake R.

    2005-09-08

    -alkyl derivatives of 3?-cholesterylamine linked to motifs that bind cell-impermeable ligands. When added to living mammalian cells, these synthetic receptors insert into cellular plasma membranes, project ligand-binding small molecules or peptides from the cell...

  3. Thermodynamics for Single-Molecule Stretching Experiments J. M. Rubi,*, D. Bedeaux, and S. Kjelstrup

    E-Print Network [OSTI]

    Kjelstrup, Signe

    Thermodynamics for Single-Molecule Stretching Experiments J. M. Rubi,*, D. Bedeaux, and S to construct nonequilibrium thermodynamics for systems too small to be considered thermodynamically be viewed as a large thermodynamic system, we discuss the validity of nonequilibrium thermodynamics

  4. Nucleobases and Prebiotic Molecules in Organic Residues Produced from the Ultraviolet Photo-Irradiation

    E-Print Network [OSTI]

    that molecules of biological interest can be formed in non-terrestrial environments via abiotic pathways. Recent et al., 2008), strongly supports the existence of non-terrestrial abiotic chemical pathways

  5. MODULATING PROTEIN FUNCTION WITH SMALL MOLECULES THROUGH COMPUTATIONAL AND EXPERIMENTAL DESIGN TECHNIQUES

    E-Print Network [OSTI]

    Xia, Yan

    2014-12-31

    , whereas inhibition of protein function contributes to the development of novel therapeutic agents. The discovery of small-molecule modulators of function is greatly aided by computational modeling methodologies. By utilizing structural information obtained...

  6. Imaging an aligned polyatomic molecule with laser-induced electron diffraction

    E-Print Network [OSTI]

    Pullen, Michael; Le, Anh-Thu; Baudisch, Matthias; Hemmer, Michaël; Senftleben, Arne; Schröter, Claus Dieter; Ullrich, Joachim; Moshammer, Robert; Lin, Chii-Dong; Biegert, Jens

    2015-01-01

    Laser-induced electron diffraction is an evolving tabletop method, which aims to image ultrafast structural changes in gas-phase polyatomic molecules with sub-{\\AA}ngstr\\"om spatial and femtosecond temporal resolution. Here, we provide the general foundation for the retrieval of multiple bond lengths from a polyatomic molecule by simultaneously measuring the C-C and C-H bond lengths in aligned acetylene. Our approach takes the method beyond the hitherto achieved imaging of simple diatomic molecules and is based upon the combination of a 160 kHz mid-IR few-cycle laser source with full three-dimensional electron-ion coincidence detection. Our technique provides an accessible and robust route towards imaging ultrafast processes in complex gas phase molecules with atto- to femto-second temporal resolution.

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

    E-Print Network [OSTI]

    Burns, Daniel James

    2004-01-01

    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 ...

  8. Magnetic Exchange Coupling and Single-Molecule Magnetism in Uranium Complexes

    E-Print Network [OSTI]

    Rinehart, Jeffrey Dennis

    2010-01-01

    in molecular uranium cluster chemistry. 13 Compound 2 ischemistry and small-molecule reactivity of uranium. AmongUranium Complexes by Jeffrey Dennis Rinehart Doctor of Philosophy in Chemistry

  9. Atomistic Simulation of Nafion Membrane: 2. Dynamics of Water Molecules and Hydronium Ions

    SciTech Connect (OSTI)

    Devanathan, Ram; Venkatnathan, Arun; Dupuis, Michel

    2007-10-20

    We have performed a detailed and comprehensive analysis of the dynamics of water molecules and hydronium ions in hydrated Nafion using classical molecular dynamics simulations with the DREIDING force field. In addition to calculating diffusion coefficients as a function of hydration level, we have also determined mean residence time of H2O molecules and H3O+ ions in the first solvation shell of SO3- groups. The diffusion coefficient of H2O molecules increases with increasing hydration level and is in good agreement with experiment. The mean residence time of H2O molecules decreases with increasing membrane hydration from 1 ns at a low hydration level to 75 ps at the highest hydration level studied. These dynamical changes are related to the changes in membrane nanostructure reported in the first part of this work. Our results provide insights into slow proton dynamics observed in neutron scattering experiments and are consistent with the Gebel model of Nafion structure.

  10. Quasi-Ohmic Single Molecule Charge Transport through Highly Conjugated meso-to-meso Ethyne-

    E-Print Network [OSTI]

    Borguet, Eric

    S-1 Quasi-Ohmic Single Molecule Charge Transport through Highly Conjugated meso-to-meso Ethyne, subjected to three freeze-pump-thaw- degas cycles, was added to the reaction tube. After the reaction

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

    E-Print Network [OSTI]

    Ko, Eunhwa

    2012-07-16

    Protein-protein interactions (PPIs) are attractive targets because of their therapeutic potential. One approach to design small molecules that can disrupt the PPIs is to use structural information of proteins. With this ...

  12. Revealing the paradox of drug reward in human evolution

    E-Print Network [OSTI]

    ; Nestler 2005). Most commonly used psychoactive drugs are plant secondary metabolites (e.g. alkaloids secondary metabolites, including alkaloids such as nicotine, morphine and cocaine, are potent neurotoxins. However, the most commonly used drugs are plant neurotoxins that evolved to punish, not reward

  13. Drug-Free Federal Workplace Testing Implementation Program

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

    2012-12-06

    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.

  14. Experimental Models of Anxiety for Drug Discovery and Brain Research

    E-Print Network [OSTI]

    Kalueff, Allan V.

    Chapter 18 Experimental Models of Anxiety for Drug Discovery and Brain Research Peter C. Hart and anxiogenic drugs. Detailed protocols will be provided for these paradigms, and possible confounds+Business Media, LLC 2010 299 #12;300 Hart et al. It is important to understand, however, that any animal exper

  15. Alternative Breaks Alcohol and Drug Policy 2014-2015

    E-Print Network [OSTI]

    Tipple, Brett

    Alternative Breaks Alcohol and Drug Policy 2014-2015 In order to promote personal development order and stability on Alternative Break trips, the following standards concerning drug and alcohol use have been set and will be enforced on all Alternative Break trips: 1. Use, possession or distribution

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

    E-Print Network [OSTI]

    Dimitrovski, Darko; Madsen, Lars Bojer; Filsinger, Frank; Meijer, Gerard; Küpper, Jochen; Holmegaard, Lotte; Kalhřj, Line; Nielsen, Jens H; Stapelfeldt, Henrik

    2010-01-01

    We present combined experimental and theoretical results on strong-field ionization of oriented carbonyl-sulphide molecules by circularly-polarized laser pulses. The obtained molecular frame photoelectron angular distributions show pronounced asymmetries perpendicular to the direction of the molecular electric dipole moment. These findings are explained by a tunneling model invoking the laser-induced Stark shifts associated with the dipoles and polarizabilities of the molecule and its unrelaxed cation.

  17. The Rotation-Vibration Spectrum of Diatomic Molecules with the Tietz-Hua Rotating oscillator

    E-Print Network [OSTI]

    M. Hamzavi; A. A. Rajabi; K. -E. Thylwe

    2012-10-22

    The Tietz-Hua (TH) potential is one of the very best analytical model potentials for the vibrational energy of diatomic molecules. By using the Nikiforov-Uvarov (NU) method, we have obtained the exact analytical s-wave solutions of the radial Schr\\"odinger equation (SE) for the TH potential. The energy eigenvalues and the corresponding eigenfunctions are calculated in closed forms. Some numerical results for diatomic molecules are also presented.

  18. Inorganic-Organic Molecules and Solids with Nanometer-Sized Pores

    SciTech Connect (OSTI)

    Maverick, Andrew W.

    2011-12-17

    We are constructing porous inorganic-organic hybrid molecules and solids, many of which contain coordinatively unsaturated metal centers. In this work, we use multifunctional ���²-diketone ligands as �¢����building blocks�¢��� to prepare extended-solid and molecular porous materials that are capable of reacting with a variety of guest molecules.

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

    E-Print Network [OSTI]

    V. K. Konyukhov

    2009-09-23

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

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

    SciTech Connect (OSTI)

    Professor William Moerner

    2010-07-09

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

  1. Atom-Molecule Laser Fed by Stimulated Three-Body Recombination

    E-Print Network [OSTI]

    Bogdan Borca; Josh W. Dunn; Viatcheslav Kokoouline; Chris H. Greene

    2003-05-15

    Using three-body recombination as the underlying process, we propose a method of coherently driving an atomic Bose-Einstein condensate (BEC) into a molecular BEC. Superradiant-like stimulation favors atom-to-molecule transitions when two atomic BECs collide at a resonant kinetic energy, the result being two molecular BEC clouds moving with well defined velocities. Potential applications include the construction of a molecule laser.

  2. Department of Botany, 3359 Mississauga Road

    E-Print Network [OSTI]

    Anderson, James B.

    as resistance to antibacterial agents in bacteria1 , one long-term concern is that the number of fundamentally EVOLUTION OF ANTIFUNGAL DRUG RESISTANCE: MECHANISMS AND PATHOGEN FITNESS James B. Anderson Abstract | Like by antifungal drugs, drug-sensitive fungal pathogens frequently evolve resistance. Although the molecular

  3. Porous materials with pre-designed single-molecule traps for CO2 selective adsorption

    SciTech Connect (OSTI)

    Li, JR; Yu, JM; Lu, WG; Sun, LB; Sculley, J; Balbuena, PB; Zhou, HC

    2013-02-26

    Despite tremendous efforts, precise control in the synthesis of porous materials with pre-designed pore properties for desired applications remains challenging. Newly emerged porous metal-organic materials, such as metal-organic polyhedra and metal-organic frameworks, are amenable to design and property tuning, enabling precise control of functionality by accurate design of structures at the molecular level. Here we propose and validate, both experimentally and computationally, a precisely designed cavity, termed a 'single-molecule trap', with the desired size and properties suitable for trapping target CO2 molecules. Such a single-molecule trap can strengthen CO2-host interactions without evoking chemical bonding, thus showing potential for CO2 capture. Molecular single-molecule traps in the form of metal-organic polyhedra are designed, synthesised and tested for selective adsorption of CO2 over N-2 and CH4, demonstrating the trapping effect. Building these pre-designed single-molecule traps into extended frameworks yields metal-organic frameworks with efficient mass transfer, whereas the CO2 selective adsorption nature of single-molecule traps is preserved.

  4. In situ Formation of Highly Conducting Covalent Au-C Contacts for Single-Molecule Junctions

    SciTech Connect (OSTI)

    Cheng, Z.L.; Hybertsen, M.; Skouta, R.; Vazquez, H.; Widawsky, J.R.; Schneebeli, S.; Chen, W.; Breslow, R.; Venkataraman, L.

    2011-06-01

    Charge transport across metal-molecule interfaces has an important role in organic electronics. Typically, chemical link groups such as thiols or amines are used to bind organic molecules to metal electrodes in single-molecule circuits, with these groups controlling both the physical structure and the electronic coupling at the interface. Direct metal-carbon coupling has been shown through C60, benzene and {pi}-stacked benzene but ideally the carbon backbone of the molecule should be covalently bonded to the electrode without intervening link groups. Here, we demonstrate a method to create junctions with such contacts. Trimethyl tin (SnMe{sub 3})-terminated polymethylene chains are used to form single-molecule junctions with a break-junction technique. Gold atoms at the electrode displace the SnMe{sub 3} linkers, leading to the formation of direct Au-C bonded single-molecule junctions with a conductance that is {approx}100 times larger than analogous alkanes with most other terminations. The conductance of these Au-C bonded alkanes decreases exponentially with molecular length, with a decay constant of 0.97 per methylene, consistent with a non-resonant transport mechanism. Control experiments and ab initio calculations show that high conductances are achieved because a covalent Au-C sigma ({sigma}) bond is formed. This offers a new method for making reproducible and highly conducting metal-organic contacts.

  5. Stability conditions of diatomic molecules in Heisenbergs picture: inspired from the stability theory of lasers

    E-Print Network [OSTI]

    Jafar Jahanpanah; Mohsen Esmaeilzadeh

    2015-08-29

    The vibrational motion equations of both homo and hetero-nuclei diatomic molecules are here derived for the first time. A diatomic molecule is first considered as a one dimensional quantum mechanics oscillator. The second and third-order Hamiltonian operators are then formed by substituting the number operator for the quantum number in the corresponding vibrational energy eigenvalues. The expectation values of relative position and linear momentum operators of two oscillating atoms are calculated by solving Heisenbergs equations of motion. Subsequently, the expectation values of potential and kinetics energy operators are evaluated in all different vibrational levels of Morse potential. On the other hand, the stability theory of optical oscillators (lasers) is exploited to determine the stability conditions of an oscillating diatomic molecule.It is peculiarly turned out that the diatomic molecules are exactly dissociated at the energy level in which their equations of motion become unstable. We also determine the minimum oscillation frequency (cut-off frequency) of a diatomic molecule at the dissociation level of Morse potential. At the end, the energy conservation is illustrated for the vibrational motion of a diatomic molecule.

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

    SciTech Connect (OSTI)

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

    2011-10-20

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

  7. 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

  8. Drug Resistance Updates 15 (2012) 9097 Contents lists available at SciVerse ScienceDirect

    E-Print Network [OSTI]

    Levy, Doron

    2012-01-01

    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

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

    E-Print Network [OSTI]

    Drug-Free Workplace Program UT-B Contracts Sep 2012 Page 1 of 1 drug-free-workplace-ext-sep12 DRUG, 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. On the separability of the extended molecule: Constructing the best localized molecular orbitals for an organic molecule bridging two model electrodes

    SciTech Connect (OSTI)

    Moreira, Rodrigo A.; Melo, Celso P. de

    2014-09-28

    Based on a quantum chemical valence formalism that allows the rigorous construction of best-localized molecular orbitals on specific parts of an extended system, we examined the separability of individual components of model systems relevant to the description of electron transport in molecular devices. We started by examining how to construct the maximally localized electronic density at the tip of a realistic model of a gold electrode. By varying the number of gold atoms included in the local region where to project the total electronic density, we quantitatively assess how many molecular orbitals are entirely localized in that region. We then considered a 1,4-benzene-di-thiol molecule connected to two model gold electrodes and examined how to localize the electronic density of the total system in the extended molecule, a fractional entity comprising the organic molecule plus an increasing number of the closest metal atoms. We were able to identify in a rigorous manner the existence of three physically different electronic populations, each one corresponding to a distinct set of molecular orbitals. First, there are those entirely localized in the extended molecule, then there is a second group of those completely distributed in the gold atoms external to that region, and, finally, there are those delocalized over the entire system. This latter group can be associated to the shared electronic population between the extended molecule and the rest of the system. We suggest that the treatment here presented could be useful in the theoretical analysis of the electronic transport in nanodevices whenever the use of localized molecular states are required by the physics of the specific problem, such as in cases of weak coupling and super-exchange limits.

  11. Call for Papers for 3rd Annual Diabetes Care Symposium "New Drug Therapies, Innovative Management Strategies, and Novel Drug Targets"

    E-Print Network [OSTI]

    Kaski, Samuel

    Call for Papers for 3rd Annual Diabetes Care Symposium "New Drug Therapies, Innovative Management submissions for the 3rd Annual Diabetes Care Symposium, titled "New Drug Therapies, Innovative Management, at http://mc.manuscriptcentral.com/diabetescare. When submitting your manuscript, please mention the 3rd

  12. Name______________________________________Drug-like Properties all answers must fit in space provided Imagine that a drug discovery program generated the two lead compounds shown below. The

    E-Print Network [OSTI]

    Gates, Kent. S.

    Name______________________________________Drug-like Properties all answers must fit in space provided 1 Imagine that a drug discovery program generated the two lead compounds shown below designed to facilitate drug discovery. We'll be using a free, web-based application that calculates drug

  13. One of the main issues with drug delivery is that drugs tend to disperse throughout the entire body, instead of targeting

    E-Print Network [OSTI]

    Metlushko, Vitali

    One of the main issues with drug delivery is that drugs tend to disperse throughout the entire body, instead of targeting the specific site (or area) that it is intended to reach. Therefore, drugs candidates for more focused drug delivery systems is magnetic manipulation of nanoparticles

  14. mRNA Display selection of a novel activated leukocyte cell adhesion molecule (ALCAM) binding protein from a modified combinatorial protein library based on the tenth domain of human fibronection III (10FnIII)

    E-Print Network [OSTI]

    Park, Ann

    2015-01-01

    Activated Leukocyte Cell Adhesion Molecule (ALCAM)-Positiveof activated leukocyte-cell adhesion molecule (ALCAM), a CD6Activated leukocyte cell adhesion molecule (CD166/ALCAM):

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

    E-Print Network [OSTI]

    2013-01-01

    Hsiang et al. : Mass drug administration for the control andL, Greenwood BM: Mass administrations of antimalarial drugs.Skarbinski J: Mass drug administration for malaria. Cochrane

  16. Regulatory approval of cancer risk-reducing (chemopreventive) drugs: moving what we have learned into the clinic.

    E-Print Network [OSTI]

    2011-01-01

    Risk-Reducing (Chemopreventive) Drugs: Moving What We Haverisk reduction) drugs and discusses possible improvements toof Cancer Risk- Reducing Drugs approach along with primary

  17. Prenatal Exposure to Nitrates, Nitrites, and Nitrosatable Drugs and Preterm Births 

    E-Print Network [OSTI]

    Vuong, Ann Minh

    2013-10-28

    , we examined the relation between preterm births and: 1) prenatal nitrosatable drug usage; 2) dietary intake of nitrates/nitrites; 3) joint exposures to nitrosatable drugs and nitrate/nitrite intake; and 4) nitrosatable drugs and vitamin C intake among...

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

    E-Print Network [OSTI]

    Edward, Jonathan M. (Jonathan Mark)

    2008-01-01

    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 ...

  19. HIV-related sexual behaviors, drugs, and violence among high risk populations in Baja California, Mexico

    E-Print Network [OSTI]

    Volkmann, Tyson Alexander

    2012-01-01

    USDOJ, Alcohol, tobacco and other drug use by youth in ruralmale and female injection drug users in Tijuana, Mexico.International Journal of Drug Policy, 2003. 14(1): p. 45-62.

  20. Sexuality Under the Influence: The Queer Pleasures of Illicit Drugs in Transatlantic Gay and Lesbian Culture

    E-Print Network [OSTI]

    Randolph, Patrick

    2011-01-01

    Susan. Inventing the Addict: Drugs, Race, and Sexuality inPrint. ---. “Queering the Drug Diary: Go Ask Alice and ItsDavid T. Forces of Habit: Drugs and the Making of the Modern

  1. A Healthy Business: The evolution of the U.S. market for prescription drugs

    E-Print Network [OSTI]

    Younkin, Peter Allen

    2010-01-01

    1903. "Cheating in the Drug Trade." in New York Times.New York. 1904. "Dishonest Drugs." in New York Times. New1960. "Senators Scored on Drug Inquiry." in New York Times.

  2. Cascade search for HSV-1 combinatorial drugs with high antiviral efficacy and low toxicity

    E-Print Network [OSTI]

    2012-01-01

    blood pressure lowering drugs: analysis of 354 randomisedKSHV) with combinatory drugs. Integr Biol (Camb). 2009;1(1):matrix metalloproteinases as drug targets and anti-targets

  3. Targets of drugs are generally, and targets of drugs having side effects are specifically good spreaders of human interactome perturbations

    E-Print Network [OSTI]

    Perez-Lopez, Aron R; Turei, Denes; Modos, Dezso; Lenti, Katalin; Korcsmaros, Tamas; Csermely, Peter

    2015-01-01

    Network-based methods are playing an increasingly important role in drug design. Our main question in this paper was whether the efficiency of drug target proteins to spread perturbations in the human interactome is larger if the binding drugs have side effects, as compared to those which have no reported side effects. Our results showed that in general, drug targets were better spreaders of perturbations than non-target proteins, and in particular, targets of drugs with side effects were also better spreaders of perturbations than targets of drugs having no reported side effects in human protein-protein interaction networks. Colorectal cancer-related proteins were good spreaders and had a high centrality, while type 2 diabetes-related proteins showed an average spreading efficiency and had an average centrality in the human interactome. Moreover, the interactome-distance between drug targets and disease-related proteins was higher in diabetes than in colorectal cancer. Our results may help a better understan...

  4. What are the public health effects of direct-to-consumer drug advertising?

    E-Print Network [OSTI]

    Almasi, Elizabeth A; Stafford, Randall S; Kravitz, Richard L; Mansfield, Peter R

    2006-01-01

    to-consumer prescription drug Advertising. Health Commun 16:2004) Direct-to-consumer advertising of prescription drugs:2003) Direct-to-consumer advertising: Physicians’ views on

  5. 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) ...

  6. 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

    2006-01-01

    Evaluation qfthe Oakland Drug Court Afur ?ue Ycan. Onklsnd.39; Journal ˘JP:ydIurclive Drugs 378 - -. ~z. ~. ;- Sa;;n"IDrug Courl::

  7. Theory of diatomic molecules in an external electromagnetic field from first quantum mechanical principles

    E-Print Network [OSTI]

    Milan Sindelka; Nimrod Moiseyev

    2006-01-29

    We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to a variety of specific applications. Such as, alignment or orientation of molecules by lasers, trapping of ultracold molecules in optical traps, molecular optics and interferometry, rovibrational spectroscopy of molecules in the presence of intense laser light, or generation of high order harmonics from molecules. Starting from the first quantum mechanical principles, we derive an appropriate molecular Hamiltonian suitable for description of the center of mass, rotational, vibrational and electronic molecular motions driven by the field within the electric dipole approximation. Consequently, the concept of the Born-Oppenheimer separation between the electronic and the nuclear degrees of freedom in the presence of an electromagnetic field is introduced. Special cases of the dc/ac field limits are then discussed separately. Finally, we consider a perturbative regime of a weak dc/ac field, and obtain simple analytic formulas for the associated Born-Oppenheimer translational/rotational/vibrational molecular Hamiltonian.

  8. Formation of the diphenyl molecule in the crossed beam reaction of phenyl radicals with benzene

    SciTech Connect (OSTI)

    Zhang Fangtong; Gu Xibin; Kaiser, Ralf I.

    2008-02-28

    The chemical dynamics to form the D5-diphenyl molecule, C{sub 6}H{sub 5}C{sub 6}D{sub 5}, via the neutral-neutral reaction of phenyl radicals (C{sub 6}H{sub 5}) with D6-benzene (C{sub 6}D{sub 6}), was investigated in a crossed molecular beams experiment at a collision energy of 185 kJ mol{sup -1}. The laboratory angular distribution and time-of-flight spectra of the C{sub 6}H{sub 5}C{sub 6}D{sub 5} product were recorded at mass to charge m/z of 159. Forward-convolution fitting of our data reveals that the reaction dynamics are governed by an initial addition of the phenyl radical to the {pi} electron density of the D6-benzene molecule yielding a short-lived C{sub 6}H{sub 5}C{sub 6}D{sub 6} collision complex. The latter undergoes atomic deuterium elimination via a tight exit transition state located about 30 kJ mol{sup -1} above the separated reactants; the overall reaction to form D5-diphenyl from phenyl and D6-benzene was found to be weakly exoergic. The explicit identification of the D5-biphenyl molecules suggests that in high temperature combustion flames, a diphenyl molecule can be formed via a single collision event between a phenyl radical and a benzene molecule.

  9. Dissociation of the benzene molecule by UV and soft X-rays in circumstellar environment

    E-Print Network [OSTI]

    H. M. Boechat-Roberty; R. Neves; S. Pilling; A. F. Lago; G. G. B. de Souza

    2008-11-30

    Benzene molecules, present in the proto-planetary nebula CRL 618, are ionized and dissociated by UV and X-ray photons originated from the hot central star and by its fast wind. Ionic species and free radicals produced by these processes can lead to the formation of new organic molecules. The aim of this work is to study the photoionization and photodissociation processes of the benzene molecule, using synchrotron radiation and time of flight mass spectrometry. Mass spectra were recorded at different energies corresponding to the vacuum ultraviolet (21.21 eV) and soft X-ray (282-310 eV) spectral regions. The production of ions from the benzene dissociative photoionization is here quantified, indicating that C6H6 is more efficiently fragmented by soft X-ray than UV radiation, where 50% of the ionized benzene molecules survive to UV dissociation while only about 4% resist to X-rays. Partial ion yields of H+ and small hydrocarbons such as C2H2+, C3H3+ and C4H2+ are determined as a function of photon energy. Absolute photoionization and dissociative photoionization cross sections have also been determined. From these values, half-life of benzene molecule due to UV and X-ray photon fluxes in CRL 618 were obtained.

  10. A nonplanar porphyrin-based receptor molecule for chiral amine ligands

    SciTech Connect (OSTI)

    MUZZI,CINZIA M.; MEDFORTH,CRAIG J.; SMITH,KEVIN M.; JIA,SONG-LING; SHELNUTT,JOHN A.

    2000-03-06

    A novel porphyrin-based receptor molecule for chiral amine ligands is described in which nonplanarity of the porphyrin macrocycle is used to orient the ligand and to enhance porphyrin-ligand interactions. The porphyrin macrocycle provides a versatile platform upon which to build elaborate superstructures, and this feature coupled with a rich and well-developed synthetic chemistry has led to the synthesis of many elegant models of heme protein active sites and numerous porphyrin-based receptor molecules. One design feature which is not usually considered in the design of porphyrin-based receptor molecules is nonplanarity of the porphyrin ring, although there are a few systems such as the pyridine sensitive Venus Flytrap and the chirality-memory molecule which illustrate that nonplanar porphyrin-based receptors can display unique and interesting behavior. Given the novel properties of these receptors and the continuing interest in the effects of nonplanarity on the properties of porphyrins the authors decided to investigate in more detail the potential applications of nonplanarity in the design of porphyrin-based receptors. Herein, they describe the design, synthesis, and characterization of a new kind of nonplanar porphyrin-based receptor molecule for chiral amines.

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

    E-Print Network [OSTI]

    K. Willacy

    2007-01-16

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

  12. 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

    2004-09-24

    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.

  13. Effects of nitric oxide-releasing nonsteroidal anti-inflammatory drugs (NONO-NSAIDs) on melanoma cell adhesion

    SciTech Connect (OSTI)

    Cheng, Huiwen [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States) [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States); Department of Chemistry and Biochemistry, Ohio University, Athens, OH 45701 (United States); Mollica, Molly Y.; Lee, Shin Hee [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States)] [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States); Wang, Lei [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States) [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States); Department of Chemistry and Biochemistry, Ohio University, Athens, OH 45701 (United States); Velázquez-Martínez, Carlos A., E-mail: velazque@ualberta.ca [Chemistry Section, Laboratory of Comparative Carcinogenesis and Basic Research Program, SAIC-Frederick Inc., National Cancer Institute at Frederick, Frederick, MD 21702 (United States); Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton Alberta, Canada T6G 2N8 (Canada); Wu, Shiyong, E-mail: wus1@ohio.edu [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States) [Edison Biotechnology Institute, Ohio University, Athens, OH 45701 (United States); Department of Chemistry and Biochemistry, Ohio University, Athens, OH 45701 (United States)

    2012-10-15

    A new class of nitric oxide (NO•)-releasing nonsteroidal anti-inflammatory drugs (NONO-NSAIDs) were developed in recent years and have shown promising potential as NSAID substitutes due to their gentle nature on cardiovascular and gastrointestinal systems. Since nitric oxide plays a role in regulation of cell adhesion, we assessed the potential use of NONO-NSAIDs as anti-metastasis drugs. In this regard, we compared the effects of NONO-aspirin and a novel NONO-naproxen to those exerted by their respective parent NSAIDs on avidities of human melanoma M624 cells. Both NONO-NSAIDs, but not the corresponding parent NSAIDs, reduced M624 adhesion on vascular cellular adhesion molecule-1 (VCAM-1) by 20–30% and fibronectin by 25–44% under fluid flow conditions and static conditions, respectively. Only NONO-naproxen reduced (? 56%) the activity of ?1 integrin, which binds to ?4 integrin to form very late antigen-4 (VLA-4), the ligand of VCAM-1. These results indicate that the diazeniumdiolate (NO•)-donor moiety is critical for reducing the adhesion between VLA-4 and its ligands, while the NSAID moiety can impact the regulation mechanism of melanoma cell adhesion. -- Highlights: ? NONO-naproxen, a novel nitric oxide-releasing NSAID, was synthesized. ? NONO-NSAIDs, but not their parent NSAIDs, reduced melanoma adhesion. ? NONO-naproxen, but not NONO-aspirin and NSAIDs, reduced activity of ?1 integrin.

  14. 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 ...

  15. 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 ...

  16. Engineered microtissue platforms for modeling human pathophysiology and drug metabolism

    E-Print Network [OSTI]

    Li, Cheri Yingjie

    2013-01-01

    Over 50% of all drug candidates entering clinical trials are abandoned due to insufficient efficacy or unexpected safety issues despite extensive pre-clinical testing. Liver metabolites that cause toxicity or other side ...

  17. Drugs CSA Schedules Medical Uses Physical Usual Method Possible Effects

    E-Print Network [OSTI]

    Subramanian, Venkat

    Drugs CSA Schedules Medical Uses Physical Psycho- logical Toleranc e Duration (Hours) Usual Method Hashish and Hashish Oil Substance I Hash, Hash oil None Unknown Moderate Yes 2-4 Smoked, oral Anabolic

  18. Biosynthetic engineering for the assembly of better drugs

    E-Print Network [OSTI]

    Yadav, Vikramaditya Ganapati

    2013-01-01

    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 ...

  19. Use of physical enhancers for gastrointestinal and transdermal drug delivery

    E-Print Network [OSTI]

    Schoelihammer, Carl M. (Carl Magnus)

    2015-01-01

    The research presented in this thesis represents a significant advance in the field of transdermal- and gastrointestinal (GI)-based drug delivery. With regards to the former, previous work has led to a thorough mechanistic ...

  20. Cellular responses against DNA damaged by platinum anticancer drugs

    E-Print Network [OSTI]

    Jung, Yongwon, 1977-

    2005-01-01

    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 ...

  1. Biocompatibility of an implantable ophthalmic drug delivery device

    E-Print Network [OSTI]

    Cohen, Sarah J. (Sarah Jennifer)

    2007-01-01

    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 ...

  2. Streamlining data management in drug product commercialization and manufacturing

    E-Print Network [OSTI]

    Anderson, Spencer C. (Spencer Clark)

    2014-01-01

    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 ...

  3. Needle-free drug delivery using shock wave techniques

    E-Print Network [OSTI]

    Pavlov, Atanas (Atanas Ivanov)

    2006-01-01

    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 ...

  4. A fully implantable intracochlear drug delivery device : development and characterization

    E-Print Network [OSTI]

    Swan, Erin Eileen Leary, 1976-

    2009-01-01

    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 ...

  5. A research-inspired laboratory sequence investigating acquired drug resistance

    E-Print Network [OSTI]

    Taylor, Elizabeth Vogel

    Here, we present a six-session laboratory exercise designed to introduce students to standard biochemical techniques in the context of investigating a high impact research topic, acquired resistance to the cancer drug ...

  6. 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, ...

  7. 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...

  8. Titanium MEMS Technology Development for Drug Delivery and Microfluidic Applications

    E-Print Network [OSTI]

    Khandan, Omid

    2015-01-01

    Etching of Bulk Titanium for MEMS Applications. ” Journal ofMeng. 2012. “An Implantable MEMS Micropump System for Drugand Ellis Meng. 2009. “A Passive MEMS Drug Delivery Pump for

  9. 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

  10. Noninvasive quantification of drug delivery from an implantable MEMS device

    E-Print Network [OSTI]

    Johnson, Audrey M., 1976-

    2005-01-01

    (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 ...

  11. Feeling molecular forces: tactile feedback to enhance drug design 

    E-Print Network [OSTI]

    Williams, Jocylin Amber

    2013-02-22

    Molecular modeling is a vital component for structure-based drug design. Currently implemented technology combines data and graphics to give the user visual capabilities to assist in discovering possible binding arrangements. ...

  12. 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- ...

  13. From building blocks of proteins to drugs: A quantum chemical study on structure-property relationships of phenylalanine, tyrosine and dopa

    E-Print Network [OSTI]

    Ganesan, Aravindhan; Wang, Feng

    2014-01-01

    Density functional theory and ab initio methods have been employed to address the impacts of hydroxyl (OH) group substitutions on the physico-chemical properties of levodopa (or L-dopa) against the natural amino acids, phenylalanine and tyrosine. L-dopa, which is an important therapeutic drug for Parkinson's disease, shares structural homology with the amino acids, whose structures differ only by OH substitutions in their phenyl side chains. It is revealed that the backbone geometries of the aromatic molecules do not show apparent OH-dependent differences; however, their other molecular-level properties, such as molecular dipole moment, electronic properties and aromaticity, change significantly. The core binding energy spectra indicate that the atom sites that undergo modifications exhibit large energy shifts, so as to accommodate the changes in the intra-molecular chemical environment of the molecules. The binding energies of the modified C 1s sites in the molecules shift as much as 1.8 eV, whereas the elec...

  14. Electrochemical assembly of organic molecules by the reduction of iodonium salts

    DOE Patents [OSTI]

    Dirk, Shawn M. (Albuquerque, NM); Howell, Stephen W. (Albuquerque, NM); Wheeler, David R. (Albuquerque, NM)

    2009-06-23

    Methods are described for the electrochemical assembly of organic molecules on silicon, or other conducting or semiconducting substrates, using iodonium salt precursors. Iodonium molecules do not assemble on conducting surfaces without a negative bias. Accordingly, the iodonium salts are preferred for patterning applications that rely on direct writing with negative bias. The stability of the iodonium molecule to acidic conditions allows them to be used with standard silicon processing. As a directed assembly process, the use of iodonium salts provides for small features while maintaining the ability to work on a surface and create structures on a wafer level. Therefore, the process is amenable for mass production. Furthermore, the assembled monolayer (or multilayer) is chemically robust, allowing for subsequent chemical manipulations and the introduction of various molecular functionalities for various chemical and biological applications.

  15. Theoretical Treatment of the Thermophysical Properties of Fluids Containing Chain-like Molecules

    SciTech Connect (OSTI)

    Carol K. Hall

    2008-11-14

    This research program was designed to enhance our understanding of the behavior of fluids and fluid mixtures containing chain-like molecules. The original objective was to explain and predict the experimentally observed thermophysical properties, including phase equilibria and dynamics, of systems containing long flexible molecules ranging in length from alkanes to polymers. Over the years the objectives were expanded to include the treatment of molecules that were not chain-like. Molecular dynamics and Monte Carlo computer simulations were used to investigate how variations in molecular size, shape and architecture influence the types of phase equilibria, thermodynamic properties, structure and surface interactions that are observed experimentally. The molecular insights and theories resulting from this program could eventually serve as the foundation upon which to build correlations of the properties of fluids that are both directly and indirectly related to the Nation’s energy resources including: petroleum, natural gas, and polymer solutions, melts, blends, and materials.

  16. Single molecule detection using charge-coupled device array technology. Technical progress report

    SciTech Connect (OSTI)

    Denton, M.B.

    1992-07-29

    A technique for the detection of single fluorescent chromophores in a flowing stream is under development. This capability is an integral facet of a rapid DNA sequencing scheme currently being developed by Los Alamos National Laboratory. In previous investigations, the detection sensitivity was limited by the background Raman emission from the water solvent. A detection scheme based on a novel mode of operating a Charge-Coupled Device (CCD) is being developed which should greatly enhance the discrimination between fluorescence from a single molecule and the background Raman scattering from the solvent. Register shifts between rows in the CCD are synchronized with the sample flow velocity so that fluorescence from a single molecule is collected in a single moving charge packet occupying an area approaching that of a single pixel while the background is spread evenly among a large number of pixels. Feasibility calculations indicate that single molecule detection should be achieved with an excellent signal-to-noise ratio.

  17. Toward scalable information processing with ultracold polar molecules in an electric field: a numerical investigation

    E-Print Network [OSTI]

    Laëtitia Bomble; Philippe Pellegrini; Pierre Ghesquičre; Michčle Desouter-Lecomte

    2010-08-16

    We numerically investigate the possibilities of driving quantum algorithms with laser pulses in a register of ultracold NaCs polar molecules in a static electric field. We focuse on the possibilities of performing scalable logical operations by considering circuits that involve intermolecular gates (implemented on adjacent interacting molecules) to enable the transfer of information from one molecule to another during conditional laser-driven population inversions. We study the implementation of an arithmetic operation (the addition of 0 or 1 on a binary digit and a carry in) which requires population inversions only and the Deutsch-Josza algorithm which requires a control of the phases. Under typical experimental conditions, our simulations show that high fidelity logical operations involving several qubits can be performed in a time scale of a few hundred of microseconds, opening promising perspectives for the manipulation of a large number of qubits in these systems.

  18. Elastic Cross Sections for Electron Collisions with Molecules Relevant to Plasma Processing

    SciTech Connect (OSTI)

    Yoon, J.-S.; Song, M.-Y.; Kato, H.; Hoshino, M.; Tanaka, H.; Brunger, M. J.; Buckman, S. J.; Cho, H.

    2010-09-15

    Absolute electron-impact cross sections for molecular targets, including their radicals, are important in developing plasma reactors and testing various plasma processing gases. Low-energy electron collision data for these gases are sparse and only the limited cross section data are available. In this report, elastic cross sections for electron-polyatomic molecule collisions are compiled and reviewed for 17 molecules relevant to plasma processing. Elastic cross sections are essential for the absolute scale conversion of inelastic cross sections, as well as for testing computational methods. Data are collected and reviewed for elastic differential, integral, and momentum transfer cross sections and, for each molecule, the recommended values of the cross section are presented. The literature has been surveyed through early 2010.

  19. Quantum Non-Demolition Detection of Polar Molecule Complexes: Dimers, Trimers, Tetramers

    E-Print Network [OSTI]

    Mekhov, Igor B

    2011-01-01

    The optical nondestructive method for in situ detection of the bound states of ultracold polar molecules is developed. It promises a minimally destructive measurement scheme up to a physically exciting quantum non-demolition (QND) level. The detection of molecular complexes beyond simple pairs of quantum particles (dimers, known, e.g., from the BEC-BCS theory) is suggested, including three-body (trimers) and four-body (tertramers) complexes trapped by one-dimensional tubes. The intensity of scattered light is sensitive to the molecule number fluctuations beyond the mean-density approximation. Such fluctuations are very different for various complexes, which leads to radically different light scattering. This type of research extends "quantum optics of quantum gases" to the field of ultracold molecules. Merging the quantum optical and ultracold gas problems will advance the experimental efforts towards the study of the light-matter interaction at its ultimate quantum level, where the quantizations of both ligh...

  20. Production of cold formaldehyde molecules for study and control of chemical reaction dynamics with hydroxyl radicals

    E-Print Network [OSTI]

    Hudson, E R; Sawyer, B C; Taatjes, C A; Lewandowski, H J; Bochinski, J R; Bohn, J L; Ye, J; Hudson, Eric R.; Ticknor, Christopher; Sawyer, Brian C.; Taatjes, Craig A.; Bohn, John L.; Ye, Jun

    2005-01-01

    We propose a method for controlling a class of low temperature chemical reactions. Specifically, we show the hydrogen abstraction channel in the reaction of formaldehyde (H$_{2}$CO) and the hydroxyl radical (OH) can be controlled through either the molecular state or an external electric field. We also outline experiments for investigating and demonstrating control over this important reaction. To this end, we report the first Stark deceleration of the H$_{2}$CO molecule. We have decelerated a molecular beam of H$_{2}$CO essentially to rest, producing cold molecule packets at a temperature of 100 mK with a few million molecules in the packet at a density of $\\sim10^{6}$ cm$^{-3}$.