physical chemistry


Top Publications

  1. ncbi Layer by layer buildup of polysaccharide films: physical chemistry and cellular adhesion aspects
    Ludovic Richert
    Institut National de la Sante et de la Recherche Medicale, Universite Louis Pasteur, 67085 Strasbourg Cedex, France
    Langmuir 20:448-58. 2004
  2. ncbi Evaluation of surface composition of surface active water-alcohol type mixtures: a comparison of semiempirical models
    Martta Salonen
    Department of Physical Sciences, University of Helsinki, P O Box 64, FIN 00014 Helsinki, Finland
    J Phys Chem B 109:3472-9. 2005
  3. ncbi Nanografting for surface physical chemistry
    Maozi Liu
    Agilent Technologies, Inc, Santa Clara, California 95051, USA
    Annu Rev Phys Chem 59:367-86. 2008
  4. ncbi Biosensors based on the energy metabolism of living cells: the physical chemistry and cell biology of extracellular acidification
    J C Owicki
    Molecular Devices Corporation, Menlo Park, CA 94025
    Biosens Bioelectron 7:255-72. 1992
  5. ncbi The irrationality of the present use of the osmole gap: applicable physical chemistry principles and recommendations to improve the validity of current practices
    Yoshikata Koga
    Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada
    Toxicol Rev 23:203-11. 2004
  6. pmc Amino acid size, charge, hydropathy indices and matrices for protein structure analysis
    J C Biro
    Homulus Foundation, San Francisco, CA, USA
    Theor Biol Med Model 3:15. 2006
  7. ncbi Physical chemistry of intestinal absorption of biliary cholesterol in mice
    David Q H Wang
    Department of Medicine, Liver Center and Gastroenterology Division, Beth Israel Deaconess Medical Center, Harvard Medical School and Harvard Digestive Diseases Center, Boston, MA, USA
    Hepatology 48:177-85. 2008
  8. pmc Enhancing interdisciplinary, mathematics, and physical science in an undergraduate life science program through physical chemistry
    David P Pursell
    Georgia Gwinnett College, School of Science and Technology, Lawrenceville, GA 30043, USA
    CBE Life Sci Educ 8:15-28. 2009
  9. ncbi The physical chemistry of biological membranes
    Joshua Zimmerberg
    Laboratory of Cellular and Molecular Biophysics, National Institute of Child Health and Human Development, US National Institutes of Health, Bethesda, Maryland, USA
    Nat Chem Biol 2:564-7. 2006
  10. ncbi Using physical chemistry to differentiate nicotinic from cholinergic agonists at the nicotinic acetylcholine receptor
    Amanda L Cashin
    Division of Chemistry and Chemical Engineering, California Institute of Technology, 1200 East California Boulevard, Pasadena, California 91125, USA
    J Am Chem Soc 127:350-6. 2005

Detail Information

Publications241 found, 100 shown here

  1. ncbi Layer by layer buildup of polysaccharide films: physical chemistry and cellular adhesion aspects
    Ludovic Richert
    Institut National de la Sante et de la Recherche Medicale, Universite Louis Pasteur, 67085 Strasbourg Cedex, France
    Langmuir 20:448-58. 2004
    ..Finally, the uniform films built at high salt concentrations were also found to be chondrocyte resistant and, more interestingly, bacterial resistant. Therefore, the (CHI/HA) films may be used as an antimicrobial coating...
  2. ncbi Evaluation of surface composition of surface active water-alcohol type mixtures: a comparison of semiempirical models
    Martta Salonen
    Department of Physical Sciences, University of Helsinki, P O Box 64, FIN 00014 Helsinki, Finland
    J Phys Chem B 109:3472-9. 2005
    ..The failure of the Guggenheim model is also evident in our calculations for water-methanol, water-ethanol, and water-n-propanol mixtures...
  3. ncbi Nanografting for surface physical chemistry
    Maozi Liu
    Agilent Technologies, Inc, Santa Clara, California 95051, USA
    Annu Rev Phys Chem 59:367-86. 2008
    ..the enabling aspects of nanografting (an atomic force microscopy-based lithography technique) in surface physical chemistry. First, we characterize self-assembled monolayers and multilayers using nanografting to place unknown ..
  4. ncbi Biosensors based on the energy metabolism of living cells: the physical chemistry and cell biology of extracellular acidification
    J C Owicki
    Molecular Devices Corporation, Menlo Park, CA 94025
    Biosens Bioelectron 7:255-72. 1992
    ..The opening of ion channels may cause the increases in some cases. In others, changes in intracellular pH and loose coupling between ATP hydrolysis and synthesis may be involved; models for these processes are presented...
  5. ncbi The irrationality of the present use of the osmole gap: applicable physical chemistry principles and recommendations to improve the validity of current practices
    Yoshikata Koga
    Department of Chemistry, University of British Columbia, Vancouver, British Columbia, Canada
    Toxicol Rev 23:203-11. 2004
    ..This correction should be applied before the evaluation of the osmolar gap as a screening test for other low molecular weight substances proceeds...
  6. pmc Amino acid size, charge, hydropathy indices and matrices for protein structure analysis
    J C Biro
    Homulus Foundation, San Francisco, CA, USA
    Theor Biol Med Model 3:15. 2006
    ..It is believed that such prediction will prove possible if Anfinsen's thermodynamic principle is correct for all kinds of proteins, and all the information necessary to form a concrete 3D structure is indeed present in the sequence...
  7. ncbi Physical chemistry of intestinal absorption of biliary cholesterol in mice
    David Q H Wang
    Department of Medicine, Liver Center and Gastroenterology Division, Beth Israel Deaconess Medical Center, Harvard Medical School and Harvard Digestive Diseases Center, Boston, MA, USA
    Hepatology 48:177-85. 2008
    ..Expression levels of the jejunal Abcg5 (ATP-binding cassette transporter G5) and Abcg8, but not Npc1l1 (Niemann-Pick C1 like 1), were significantly increased by supersaturated biles compared with crystallized biles...
  8. pmc Enhancing interdisciplinary, mathematics, and physical science in an undergraduate life science program through physical chemistry
    David P Pursell
    Georgia Gwinnett College, School of Science and Technology, Lawrenceville, GA 30043, USA
    CBE Life Sci Educ 8:15-28. 2009
    ..The Department of Chemistry and Life Science at West Point responded by developing a required physical chemistry course tailored to the interests of life science majors...
  9. ncbi The physical chemistry of biological membranes
    Joshua Zimmerberg
    Laboratory of Cellular and Molecular Biophysics, National Institute of Child Health and Human Development, US National Institutes of Health, Bethesda, Maryland, USA
    Nat Chem Biol 2:564-7. 2006
    b>Physical chemistry explains the principles of self-organization of lipids into bilayers that form the matrix of biological membranes, and continuum theory of membrane energetics is successful in explaining many biological processes...
  10. ncbi Using physical chemistry to differentiate nicotinic from cholinergic agonists at the nicotinic acetylcholine receptor
    Amanda L Cashin
    Division of Chemistry and Chemical Engineering, California Institute of Technology, 1200 East California Boulevard, Pasadena, California 91125, USA
    J Am Chem Soc 127:350-6. 2005
    ..These studies illustrate the subtleties and complexities of the interactions between drugs and membrane receptors and establish a paradigm for obtaining detailed structural information...
  11. pmc Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors
    Kristin E D Coan
    Department of Pharmaceutical Chemistry and Graduate Group in Chemistry and Chemical Biology, 1700 Fourth Street, University of California at San Francisco, San Francisco, California 94158 2550, USA
    J Am Chem Soc 130:9606-12. 2008
    ..Finally, given their size and enzyme stoichiometry, all sequestered enzyme can be comfortably accommodated on the surface of the aggregate...
  12. ncbi Odour sampling 1: Physical chemistry considerations
    N Hudson
    International Laboratory for Air Quality and Health, School of Physical and Chemical Sciences, Queensland University of Technology, GPO 2434, Brisbane Queensland 4001, Australia
    Bioresour Technol 99:3982-92. 2008
    ..Such consideration may identify the most appropriate situations under which the use of these devices may or may not be correct...
  13. ncbi Metabolic acidosis in the critically ill: lessons from physical chemistry
    J A Kellum
    Department of Anesthesiology and Critical Care Medicine, University of Pittsburgh Medical Center, Pennsylvania, USA
    Kidney Int Suppl 66:S81-6. 1998
    ..This approach emphasizes the application of accepted physical chemical principles and identification of independent and dependent acid-base variables. In aqueous solutions, water dissociation is the major source of free hydrogen ions...
  14. ncbi How and why does the immunological synapse form? Physical chemistry meets cell biology
    Arup K Chakraborty
    Department of Chemical Engineering, University of California, Physical Bioscience and Materials Science Divisions, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    Sci STKE 2002:pe10. 2002
    ..Here, a quantitative synapse assembly model is described. The model uses concepts developed in physical chemistry and cell biology and is able to predict the spatiotemporal evolution of cell shape and receptor protein ..
  15. ncbi Quantitative physical chemistry analysis of acid-base disorders in critically ill patients
    D A Story
    Department of Anaesthesia, and Director of Research, Department of Intensive Care, Austin and Repatriation Medical Centre, Studley Road, Heidelberg, Victoria 3084, Australia
    Anaesthesia 56:530-3. 2001
    ..examined the acid-base disorders of 100 routine blood samples from critically ill patients using Stewart's physical chemistry analysis. The median results were pH 7.45, PaCO2 5.5 kPa, bicarbonate 27.2 mmol.l-1 and base excess 3 mmol...
  16. ncbi Identification of a peripheral substitution symmetry effect in self-assembled architectures
    Xiao Jing Ma
    National Center for Nanoscience and Technology, Beijing 100080, PR China
    Chemphyschem 8:2615-20. 2007
    ..The study demonstrates that the substitution symmetry has significant effects on the assembly characteristics of molecular architectures and also on the three-dimensional (3D) macroscopic properties of the molecular materials...
  17. ncbi Can the anomalous aqueous solubility of beta-cyclodextrin be explained by its hydration free energy alone?
    Wensheng Cai
    Department of Chemistry, Nankai University, Tianjin, 300071, PR China
    Phys Chem Chem Phys 10:3236-43. 2008
    ..This quantity is shown to increase with the number of glucose units, thereby suggesting that the anomalous solubility of beta-CD cannot be explained by its free energy of hydration alone...
  18. ncbi Free energy surfaces for the alpha(1 --> 4)-glycosidic linkage: implications for polysaccharide solution structure and dynamics
    Michelle M Kuttel
    Department of Chemistry, University of Cape Town, Cape Town, South Africa
    J Phys Chem B 109:7468-74. 2005
    ..This free energy analysis thus provides a thermodynamic and conformational rationale for the effects of water on alpha(1 --> 4)-linked polysaccharides and carbohydrate glasses...
  19. ncbi All-atom molecular dynamic simulations and relative NMR spectra study of weak C-H...O contacts in amide-water systems
    Rong Zhang
    Department of Chemistry, Zhejiang University, Hangzhou 310027, People s Republic of China
    J Phys Chem B 109:7482-7. 2005
    ..The temperature-dependent NMR spectra are also adopted to investigate the weak C-H...O contacts in the amide-water systems. The relative chemical shifts of the methyl groups are in good agreement with the MD simulations...
  20. ncbi Mosaic energy landscapes of liquids and the control of protein conformational dynamics by glass-forming solvents
    Vassiliy Lubchenko
    Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California 92093 0371, USA
    J Phys Chem B 109:7488-99. 2005
    ..Experimental measurements of slaving of myoglobin motions indicate that a major fraction of functionally important motions have significant entropic barriers...
  21. ncbi Local solvent density augmentation around a solute in supercritical solvent bath: 1. A mechanism explanation and a new phenomenon
    Shiqi Zhou
    Research Institute of Modern Statistical Mechanics, Zhuzhou Institute of Technology, Wenhua Road, Zhuzhou City, 412008, P R China
    J Phys Chem B 109:7522-8. 2005
    ..Advantage of the DFT approach over the integral equation is discussed...
  22. ncbi Asymmetric bridging of interconnected pores by encased semiflexible macromolecules
    P Cifra
    Polymer Institute, Slovak Academy of Sciences, Dubravska cesta 9, 84236 Bratislava, Slovakia
    J Chem Phys 124:024706. 2006
    ..We provide the first data on this transition with complex translocation landscape and offer a tentative explanation...
  23. ncbi MST continuum study of the hydration free energies of monovalent ionic species
    Carles Curutchet
    Departament de Fisicoquimica, Facultat de Farmacia, Universitat de Barcelona, Avgda, Diagonal 643, Barcelona 08028, Spain
    J Phys Chem B 109:3565-74. 2005
    ..7%) and is able to reproduce solvation in water of both small and large ions...
  24. ncbi Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials
    Sandeep A Patel
    Department of Molecular Biology, The Scripps Research Institute, 10550 N Torrey Pines Road, La Jolla, California 92037, USA
    J Chem Phys 124:204706. 2006
    ..Although the surface dipole potential predicted by the FQ model is roughly 3.5 times that predicted by the C27r potential, it is consistent with reported experimental potentials across solvated lipid bilayers in the range of 400-600 mV...
  25. ncbi Effect of additional hydrogen peroxide to H2O2...(H2O)n, n=1 and 2 complexes: quantum chemical study
    Anant D Kulkarni
    Department of Chemistry, University of Pune, Pune 411 007, India
    J Chem Phys 124:214309. 2006
    ..H2O)n, (n=1 and 2) clusters, bringing out structuring/destructuring effects attributed to attachment of water and hydrogen peroxide molecules...
  26. ncbi An analysis of molecular packing and chemical association in liquid water using quasichemical theory
    A Paliwal
    Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, Maryland 21218, USA
    J Chem Phys 124:224502. 2006
    ..The results indicate a balance between chemical association and molecular packing in liquid water that becomes increasingly important as the inner-shell volume grows in size...
  27. ncbi Adiabatic electron affinities of the polyhydrated adenine-thymine base pair: a density functional study
    Anil Kumar
    Department of Physics, Banaras Hindu University, Varanasi 221 005, India
    J Phys Chem A 109:3971-9. 2005
    ..97 and 0.92 eV, respectively, which are almost three times the AEA of the AT base pair. The results show that the presence of water molecules appreciably enhances the EA of the base pair...
  28. ncbi The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study
    Peifeng Su
    Department of Chemistry, College of Chemistry and Chemical Engineering and State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, Fujian 361005, China
    Chemphyschem 8:2603-14. 2007
    ..Shaik, A. Shurki, Angew. Chem. Int. Ed. 1999, 38, 586). It is shown that the reactivity parameters along with their semiempirical derivations provide together a satisfactory qualitative and quantitative account of the barriers...
  29. ncbi Hydrogen-bond dynamics in the air-water interface
    Pu Liu
    Department of Chemistry and Center for Bimolecular Simulation, Columbia University, 3000 Broadway, New York, New York 10027, USA
    J Phys Chem B 109:2949-55. 2005
    ..The comparison between polarizable water models and fixed-charge models highlights the potential importance of the polarization effect in the water-vapor interface...
  30. ncbi Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method
    Sergei Izvekov
    Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112 0850, USA
    J Phys Chem B 109:6573-86. 2005
    ..The model is computationally cheap and compares favorably to many more computationally expensive potential energy functions for liquid HF...
  31. ncbi Liquid water simulation: a critical examination of cutoff length
    Yoshiteru Yonetani
    CREST JST, Japan Atomic Energy Agency, 8 1 Umemidai, Kizu cho, Soraku gun, Kyoto 619 0215, Japan
    J Chem Phys 124:204501. 2006
    ..These results suggest that increasing the cutoff should not be attempted regardless of whether the switching force is adopted or not...
  32. ncbi Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines
    Maxime Guillaume
    Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre Dame de la Paix FUNDP, Rue de Bruxelles 61, B 5000 Namur, Belgium
    J Phys Chem A 111:9914-23. 2007
    ..The largest beta values are mainly associated with species bearing a donor in the para position of the salicylidene ring and an acceptor on the other ring whereas the largest beta values are generally found for the E form...
  33. ncbi Molecular dynamics simulations of helix-forming, amine-functionalized m-poly(phenyleneethynylene)s
    Bamidele Adisa
    Department of Chemical Engineering, Clemson University, Clemson, South Carolina 29634 0909, USA
    J Phys Chem B 109:7548-56. 2005
    ..In addition, these solvophobic interactions are strong enough to maintain the helix conformation at temperatures up to 523 K...
  34. ncbi Quantum energy flow and the kinetics of water shuttling between hydrogen bonding sites on trans-formanilide
    Johnson K Agbo
    Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, Nevada 89557, USA
    J Chem Phys 127:064315. 2007
    ..The possibility that the rate constant for water shuttling is higher than the RRKM theory estimate is discussed in light of the relatively high energy of the ergodicity threshold calculated for TFA...
  35. ncbi Prediction of heats of sublimation of nitroaromatic compounds via their molecular structure
    Mohammad Hossein Keshavarz
    Department of Chemistry, Malek Ashtar University of Technology, Shahin shahr, P O Box 83145 115, Islamic Republic of Iran
    J Hazard Mater 151:499-506. 2008
    ..78 kJ/mol with a maximum deviation of 18.52 kJ/mol. The rms deviations of new procedure and reported quantum mechanical method for six nitroaromatic compounds are 9.19 and 10.18 kJ/mol, respectively...
  36. ncbi Master equation approach to folding kinetics of lattice polymers based on conformation networks
    Yu Pin Luo
    Center for Nonlinear and Complex Systems and Department of Physics, Chung Yuan Christian University, 320 Chungli, Taiwan
    J Chem Phys 126:134907. 2007
    ..Throughout the discussions, the authors analyze the results for different move sets to demonstrate the methods and to study the features of the kinetics of folding...
  37. ncbi Microsolvation pattern of the hydrated radical anion of uracil: U-(H2O)n (n = 3-5)
    Xiaoguang Bao
    Drug Design and Discovery Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, CAS, Shanghai 201203, China
    J Phys Chem A 111:666-72. 2007
    ..Good agreement between the experimental and the theoretical vertical detachment energy yield in this study further demonstrates the practicability of the B3LYP/DZP++ approach in the study of radical anions of the DNA subunits...
  38. ncbi Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3
    S Hosein Mousavipour
    Departamento de Quimica Fisica, Facultade de Quimica, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain
    J Phys Chem A 111:719-25. 2007
    ..The above conclusion would be essentially valid for the case of the [1,7] hydrogen shift in previtamin D3 because of the similarity to the studied model system...
  39. ncbi Hydrogen-bond-induced inclusion complex in aqueous cellulose/LiOH/urea solution at low temperature
    Jie Cai
    Department of Chemistry, Wuhan University, Wuhan 430072, China
    Chemphyschem 8:1572-9. 2007
    ..The low-temperature step played an important role in shifting hydrogen bonds between cellulose and small molecules, leading to the dissolution of macromolecules in the aqueous solution...
  40. ncbi Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
    Andreas Heyden
    Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455 0431, USA
    J Phys Chem B 111:2231-41. 2007
    ..The AP method is also extended to systems with multiple high-level zones to allow, for example, the study of ions and counterions in solution using the multilevel approach...
  41. ncbi Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent
    David L Mobley
    Department of Pharmaceutical Chemistry and Graduate Group in Biophysics, University of California at San Francisco, San Francisco, California 94143, USA
    J Phys Chem B 111:2242-54. 2007
    ..Further, we find that the discrepancy with experimental hydration free energies grows substantially with the polarity of the compound, as does its variation across theory levels...
  42. ncbi State-to-state reaction probabilities for the H+O2(v,j)-->O+OH(v',j') reaction on three potential energy surfaces
    Marlies Hankel
    Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, QLD 4072, Australia
    J Chem Phys 127:064316. 2007
    ..As a result the total cross section averaged over all Boltzmann accessible rotational states may well be larger than the cross section reported in the literature for j=1...
  43. ncbi Effects of protonation on the spectroscopic properties of tetrapyridoacridine (TPAC) mono- and dinuclear Ru(II) complexes in their ground and (3)MLCT excited states
    Leslie Herman
    Service de Chimie Organique et Photochimie, CP 160 08, Universite Libre de Bruxelles, 50 Avenue F D Roosevelt, B 1050 Bruxelles, Belgium
    J Phys Chem A 111:9756-63. 2007
    ..Moreover as these complexes are interesting for their study with DNA, it can be concluded from these data that a portion of the excited species in interaction with DNA will be protonated...
  44. ncbi Depletion potential between large spheres immersed in a multicomponent mixture of small spheres
    Roland Roth
    Max Planck Institut fur Metallforschung, Heisenbergstrasse 3, D 70569 Stuttgart, Germany
    J Chem Phys 125:084910. 2006
  45. ncbi Probing the nucleation mechanism for the binary n-nonane/1-alcohol series with atomistic simulations
    Ricky B Nellas
    Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803 1804, USA
    J Phys Chem B 110:18619-28. 2006
    ..Furthermore, a microscopic inhomogeneity is present inside these critical nuclei, that is, alcohols aggregate via hydrogen bonds forming alcohol-enriched domains...
  46. ncbi Role of nonadditive forces on the structure and properties of liquid water
    Jianhui Li
    Centre for Molecular Simulation, Swinburne University of Technology, P O Box 218, Hawthorn, Victoria 3122, Australia
    J Chem Phys 127:154509. 2007
    ..It also predicts the relative contribution of hydrogen bonding better than the SPC/E potential [Berendsen et al., J. Phys. Chem. 91, 6269 (1987)]...
  47. ncbi Absolute rate coefficients and branching percentages for the reactions of POxCly- + N (4S(3/2)) and POxCly- + O (3P) at 298 K in a selected-ion flow tube instrument
    John C Poutsma
    Space Vehicles Directorate, Air Force Research Laboratory, Hanscom Air Force Base, Massachusetts 01731, USA
    J Phys Chem A 110:11315-9. 2006
    ..Comparisons of the reactivity of POxCly- ions with O atoms are made to previous reactivity studies of these ions. In particular, routes that yield the very stable PO2- and PO3- ions are discussed...
  48. ncbi Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid
    Gabriel da Silva
    Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, NSW 2308, Australia
    J Phys Chem A 110:11371-6. 2006
    ..7 kJ mol(-1) and -38.4 J mol(-1) K(-1), respectively, between 25 and 45 degrees C. The UV/visible absorption spectra of the nitrite ion and nitrous acid were also examined, and molar extinction coefficients were obtained for each...
  49. ncbi Entropy of water in the hydration layer of major and minor grooves of DNA
    Biman Jana
    Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India
    J Phys Chem B 110:19611-8. 2006
    ..We propose that the configurational entropy of water in the grooves can be used as a measure of the mobility (or microviscosity) of water molecules in a given domain...
  50. ncbi Sr(II) in water: A labile hydrate with a highly mobile structure
    Thomas S Hofer
    Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A 6020 Innsbruck, Austria
    J Phys Chem B 110:20409-17. 2006
    ..Despite the high computational effort an exceptionally long QM/MM simulation had to be carried out to obtain sufficient information to investigate first shell ligand exchange reactions...
  51. ncbi Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid
    Kazuaki Takahashi
    Department of Mechanical Engineering, Keio University, Yokohama 223 8522, Japan
    J Chem Phys 127:114511. 2007
    ..The IPS method is an effective technique for estimating the transport coefficients of the Lennard-Jones liquid in a homogeneous system...
  52. ncbi Thermodynamic and kinetic considerations of nucleation and stabilization of acoustic cavitation bubbles in water
    Pratap S Bapat
    Chemical Engineering Department, University Institute of Chemical Technology, Matunga, Mumbai 400019, India
    Ultrason Sonochem 15:65-77. 2008
    ..Effect of liquid property (temperature), and effect of an acoustic parameter (frequency) on an acoustic cavitation threshold pressure have been discussed. Kinetics of nucleation has been considered...
  53. ncbi Pair-correlation entropy of hydrophobic hydration: decomposition into translational and orientational contributions and analysis of solute-size effects
    Masahiro Kinoshita
    Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611 0011, Japan
    J Chem Phys 124:024512. 2006
    ..The percentage of the orientational contribution reduces progressively as the solute-water attractive interaction becomes stronger. The physical origin of the maximum orientational restriction at dM=DM is discussed in detail...
  54. ncbi Time-dependent perturbation theory for vibrational energy relaxation and dephasing in peptides and proteins
    Hiroshi Fujisaki
    Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA
    J Chem Phys 124:144910. 2006
    ..121, 10052 (2004)] invoking the path-integral influence functional method with the second order cumulant expansion. We apply our formulas to VER of the amide I mode of a small amino-acid like molecule, N-methylacetamide, in heavy water...
  55. ncbi Effects of nonpolar solutes on the thermodynamic response functions of aqueous mixtures
    Swaroop Chatterjee
    Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544, USA
    J Chem Phys 123:164503. 2005
    ..The locus along which the competing contributions of solute size sigma and interaction strength a to the shift in water's response functions balance each other obeys the scaling relationship sigma6 approximately a...
  56. ncbi Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study
    Jaroslav V Burda
    Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16 Prague 2, Czech Republic
    J Chem Phys 120:1253-62. 2004
    ..7 kcal/mol lower in comparison with the Pt analogs. This leads to 10(6) times faster reaction course in the Pd cases. This is by 1 or 2 orders of magnitude more than the results based on experimental measurements...
  57. ncbi Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions
    Sandeep Patel
    Department of Molecular Biology TPC 6, The Scripps Research Institute, La Jolla, California 92037, USA
    J Chem Phys 123:164502. 2005
    ..These results further suggest the need to revisit polarizable models in terms of quantitative vapor-liquid equilibrium prediction...
  58. ncbi Computer simulation of macroion layering in a wedge film
    Andrij Trokhymchuk
    Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, USA
    Langmuir 21:10240-50. 2005
    ..Phys. Rev. Lett. 1983, 50, 900]...
  59. ncbi Amino-acid and water molecules adsorbed on water clusters in a beam
    Ramiro Moro
    Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089 0484, USA
    J Chem Phys 123:074301. 2005
    ..It is also notable that no significant amino-acid fragmentation is observed beyond the hydroxyl group loss, in contrast to other measurements employing electron-impact ionization...
  60. ncbi Thermodynamics and statistical mechanics of multilayer adsorption
    Manuel Monleon Pradas
    Centro de Biomateriales, Universidad Politecnica de Valencia, P O Box 22012, E 46071 Valencia, Spain
    J Chem Phys 121:8524-31. 2004
    ..The Guggenheim-Anderson-de Boer equation is shown to imply incomplete occupation (jamming) of the first sorption layer at saturation...
  61. ncbi A skewed-momenta method to efficiently generate conformational-transition trajectories
    James MacFadyen
    Department of Chemistry and The Program in Bioinformatics, University of Michigan, Ann Arbor, Michigan 48109, USA
    J Chem Phys 123:074107. 2005
    ..Applications are presented for the rapid calculation of rate constants for molecular isomerization, and for the efficient reconstruction of free-energy profiles using a straightforward modification of the Jarzynski identity...
  62. ncbi Surface effects in the acetylation of granular potato starch
    Peter A M Steeneken
    TNO Quality of Life, Food and Biotechnology Innovations, Rouaanstraat 27, 9723 CC Groningen, Netherlands
    Carbohydr Res 343:2278-84. 2008
    ..The surface peeling method allows determination of the extent of substitution as a function of the radial position in the starch granule...
  63. ncbi Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics
    Zhong Zhi Yang
    Department of Chemistry, Liaoning Normal University, Dalian 116029, People s Republic of China
    J Chem Phys 123:94507. 2005
    ..At the same time, comparative study of the hydration properties of each cation is also discussed. This work demonstrates that ABEEM/MM provides a useful tool in the exploration of the hydration of double-charged cations in water...
  64. ncbi Tracing the minimum-energy path on the free-energy surface
    Paul Fleurat-Lessard
    Laboratoire de Chimie, UMR CNRS 5182, Ecole Normale Superieure de Lyon, Lyon Cedex 07, France
    J Chem Phys 123:084101. 2005
    ..Finally, the minimum-free-energy path at 300 K for the addition of CCl2 to ethylene is compared with a path based on a simple one-dimensional reaction coordinate. A comparison is also given with the reaction path at 0 K...
  65. ncbi Studies on the behavior of nanoconfined homopolymers with cyclic chain architecture
    Johnny R Maury-Evertsz
    Theoretical and Computational Chemistry Group, Department of Chemistry, University of Puerto Rico, University of Puerto Rico at Mayagüez P O Box 9019, Mayaguez, Puerto Rico
    J Chem Phys 123:054903. 2005
    ..47 when the chain was completely confined between the walls. This reduction was attributed to the higher increase in the average size of linear chains with confinement when compared with cyclic chains, due to architectural restrictions...
  66. ncbi A theoretical analysis of the coordination modes of CuII with penicillins: activation of the beta-lactam C-N bond
    Pablo Campomanes
    Departamento de Quimica Fisica y Analitica, Facultad de Quimica, Universidad de Oviedo C Julián Clavería 8, 33006 Oviedo, Principado de Asturias, Spain
    Chemphyschem 6:344-51. 2005
    ..This suggests that these kinds of complexes belong to the reaction coordinate for the degradation of beta-lactam antibiotics in the presence of CuII...
  67. ncbi The hydrogen bonding and hydration of 2'-OH in adenosine and adenosine 3'-ethyl phosphate
    Parag Acharya
    Department of Bioorganic Chemistry, Box 581, Biomedical Centre, University of Uppsala, S 751 23 Uppsala, Sweden
    J Org Chem 67:1852-65. 2002
  68. ncbi Dynamic salt effect on intramolecular charge-transfer reactions
    Jianjun Zhu
    Department of Chemistry, Henan Normal University, Xin Xiang, Henan 453002, People s Republic of China
    J Chem Phys 123:224505. 2005
    ..The simplest version of the theory is compared with an experiment, and the agreement is fairly good. The theory can also be extended to charge-transfer in the class of electrolytes that has come to be called "ionic fluids."..
  69. pmc A minimum-reaction-flux solution to master-equation models of protein folding
    Huan Xiang Zhou
    Department of Physics and Institute of Molecular Biophysics and School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA
    J Chem Phys 128:195104. 2008
    ..The approach presented here significantly simplifies the solution of master-equation models and, at the same time, directly yields insight into folding mechanisms...
  70. ncbi A general purpose model for the condensed phases of water: TIP4P/2005
    J L F Abascal
    Departamento de Quimica Fisica, Facultad de Ciencias Quimicas, Universidad Complutense, 28040 Madrid, Spain
    J Chem Phys 123:234505. 2005
    ..For example, it gives excellent predictions for the densities at 1 bar with a maximum density at 278 K and an averaged difference with experiment of 7 x 10(-4) g/cm3...
  71. ncbi Size-dependent charge-separation reaction for hydrated sulfate dianion cluster, SO(2-)(H2O)n, with n=3-7
    Bing Gao
    Department of Chemistry, The Chinese University of Hong Kong, Shatin, Hong Kong, People s Republic of China
    J Chem Phys 123:224302. 2005
    ..The experimentally observed products for n=3-5 are explained by the thermally most favorable isomer at each size, obtained by ab initio molecular-dynamics simulations rather than by the isomer with the lowest energy...
  72. ncbi Influence of supercoiling on the disruption of dsDNA
    Shirish M Chitanvis
    Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
    J Chem Phys 123:124901. 2005
    ..Our theory permits the development of an analogy between the unzipping transition and a second-order phase transition, for which the possibility of a new set of critical exponents is identified...
  73. ncbi Study of the interaction between progesterone and beta-cyclodextrin by electrochemical techniques and steered molecular dynamics
    Julio Caballero
    Centro de Bioinformatica y Simulacion Molecular, Universidad de Talca, 2 Norte 685, Casilla 721, Talca, Chile
    J Phys Chem B 112:10194-201. 2008
    ..In the most probable orientation, one intermolecular hydrogen bond is formed between the O of the C-20 keto group of the progesterone and a secondary hydroxyl of the beta-CD...
  74. ncbi Integral equation theory for atactic polystyrene melt with a coarse-grained model
    Lei Zhao
    Department of Chemical Engineering, Key Laboratory of Bioprocess of Beijing, Beijing University of Chemical Technology, Beijing 100029, China
    J Chem Phys 123:124905. 2005
    ..The proposed integral equation approach provides a basis for describing the structure and properties of PS nanocomposites where the application of molecular simulation is difficult...
  75. ncbi Retention models for ions in chromatography
    J Stahlberg
    AstraZeneca, Pharmaceutical Production Gärtuna, Sodertalje, Sweden
    J Chromatogr A 855:3-55. 1999
    ..The focus is on those models that are derived from the physical chemistry of charged surfaces immersed in an electrolyte solution...
  76. ncbi Ion chromatographic characterization of toxic solutions: analysis and ion chemistry of biological liquids
    R P Singh
    Chemical Development Department, Osram Sylvania Inc, Towanda, PA 18848-0504, USA
    J Chromatogr A 774:21-35. 1997
    ..Specifically, it deals with the physical chemistry aspects related to nephrolithiasis and dental research, such as speciation, driving force for crystals ..
  77. ncbi Role of gut macrophages in mice orally contaminated with scrapie or BSE
    Thomas Maignien
    CEA, Service de Neurovirologie, CRSSA, B P 6, Fontenay aux Roses Cedex, France
    Int J Pharm 298:293-304. 2005
    ..Thus, the capture of infectious particles that have crossed the epithelial gut barrier and their elimination by macrophages seems to be a key event to restrict the amount of agent initiating the infection...
  78. ncbi Molecular modeling directed by an interfacial test apparatus for the evaluation of protein and polymer ingredient function in situ
    George W Collins
    Chemical Biology Research Group, School of Pharmacy and Biomolecular Sciences, The University of Brighton, Moulsecoomb Science Campus, Lewes Road, Brighton BN2 4GJ, United Kingdom
    J Agric Food Chem 56:3846-55. 2008
    ..The technique can distinguish between interfacial compositions and positions itself as an easily accessible valuable addition to tensiometric and analytical biochemistry-based techniques...
  79. ncbi Diagnostic markers in the structures of human biological liquids
    V N Shabalin
    Russian Scientific Research Institute of Gerontology, Ministry of Health, Moscow, Russia
    Singapore Med J 48:440-6. 2007
    ..All pathological processes are initiated by the changes in the spatial configuration of protein molecules...
  80. ncbi Analysis of wave functions for open-shell molecules
    Ernest R Davidson
    University of Washington, Seattle, WA, USA
    Phys Chem Chem Phys 9:1881-94. 2007
    ..Some of the difficulties associated with using broken spin Slater determinants to evaluate the exchange coupling parameters in the Heisenberg Hamiltonian are also mentioned...
  81. ncbi Mathematical representation of solubility of amino acids in binary aqueous-organic solvent mixtures at various temperatures using the Jouyban-Acree model
    A Jouyban
    Faculty of Pharmacy and Drug Applied Research Center, Tabriz University of Medical Sciences, Iran
    Pharmazie 61:789-92. 2006
    ..The overall MPD (+/- SD) for correlation of solubility data was 16.5 +/- 8.8%. In addition, the equations calculating solubility of amino acids in binary solvent mixtures at a fixed temperature was revisited...
  82. ncbi Contact angle hysteresis, adhesion, and marine biofouling
    Donald L Schmidt
    The Dow Chemical Company, Midland, Michigan 48674, USA
    Langmuir 20:2830-6. 2004
    ..An optimized coating exhibited unprecedented resistance to marine biofouling. Water contact angle hysteresis appears to correlate with marine biofouling resistance...
  83. ncbi On the sesquicentennial of Fick's laws of diffusion
    Erick De la Barrera
    Nat Struct Mol Biol 12:280. 2005
  84. ncbi C-H...O hydrogen bonds in cyclohexenone reveal the spectroscopic behavior of Csp3-H and Csp2-H donors
    Mariela M Nolasco
    Departamento de Química CICECO, Universidade de Aveiro, 3810 193 Aveiro, Portugal
    Chemphyschem 6:496-502. 2005
    ..However, the most surprising result is the absence of concentration- or temperature-dependent intensities in the bands assigned to the stretching modes of the Csp2-H donors...
  85. ncbi Unusual transformation of the mechanically induced monodomain state to the polydomain one in polar nematic liquid crystals of aromatic polyesters
    Yoshiaki Taguchi
    Department of Organic and Polymeric Materials, Tokyo Institute of Technology, Ookayama, Meguro ku, Tokyo 152 8552, Japan
    J Phys Chem B 113:5341-4. 2009
    ..After the prolonged annealing, then, the free energy of the molecules is minimized by producing new defects which satisfy the continuity of polar orientation, but lead to the loss of macroscopic molecular orientation...
  86. ncbi Actions between neonicotinoids and key residues of insect nAChR based on an ab initio quantum chemistry study: hydrogen bonding and cooperative pi-pi interaction
    Yanli Wang
    Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China
    Bioorg Med Chem 15:2624-30. 2007
    ..The alternative binding model of neonicotinoids proposed here, although slightly different from others, might be close to the actual...
  87. ncbi Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol
    Thomas A Niehaus
    Bremen Center for Computational Material Science, University of Bremen, D 28359 Bremen, Germany
    J Chem Phys 126:034303. 2007
    ..The observed effect can contribute to the explanation of recent experiments on infrared laser induced cis-trans isomerization in 2-naphthol...
  88. ncbi Microcanonical analyses of peptide aggregation processes
    Christoph Junghans
    Institut für Theoretische Physik and Centre for Theoretical Sciences NTZ, Universitat Leipzig, Augustusplatz 10 11, D 04109 Leipzig, Germany
    Phys Rev Lett 97:218103. 2006
  89. ncbi Characterization of microcrystalline cellulose loaded diclofenac calcium alginate gel beads in vitro
    T Pongjanyakul
    Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen 40002, Thailand
    Pharmazie 62:493-8. 2007
    ..However, the increase of MCC content over 0.5% in the DCA beads did not affect the drug release in distilled water. In conclusion, MCC could improve drug entrapment efficiency and modify drug release from the DCA beads...
  90. ncbi Physical transformation of niclosamide solvates in pharmaceutical suspensions determined by DSC and TG analysis
    M M de Villiers
    Department of Basic Pharmaceutical Sciences, School of Pharmacy, University of Louisiana at Monroe, 71209, USA
    Pharmazie 59:534-40. 2004
    ..The TEG-hemisolvate was the most stable in suspension and offered the best possibility of commercial exploitation...
  91. ncbi Hyaluronic-acid-based semi-interpenetrating materials
    Xuejun Xin
    Institute of Composite and Biomedical Materials, CNR and Interdisciplinary Research Center in Biomaterials CRIB, University of Naples, Federico II, Piazzale Tecchio 80, 80125 Napoli, Italy
    J Biomater Sci Polym Ed 15:1223-36. 2004
    ..Moreover, morphological observations showed that LMW HA is intimately interdispersed within the collagen network and completely coated the fibrils, which act as mechanical support...
  92. ncbi Fluorescent probes alter miscibility phase boundaries in ternary vesicles
    Sarah L Veatch
    Department of Microbiology and Immunology, University of British Columbia, Vancouver, BC, Canada
    J Phys Chem B 111:502-4. 2007
    ..We examine membranes with smaller DiIC12 fractions and find a significant increase in transition temperature for samples with 0.05 mol % DiIC12, demonstrating that trace components can dramatically alter membrane phase behavior...
  93. ncbi Stereoselective degradation of fungicide benalaxyl in soils and cucumber plants
    Xinquan Wang
    Department of Applied Chemistry, China Agricultural University, Beijing 100094, China
    Chirality 19:300-6. 2007
    ..The results indicated that the (+)-S-benalaxyl showed a faster degradation in plants, while the (-)-R-benalaxyl showed a faster degradation in Soils 3, 4, and 5. No stereoselective degradation was observed in other soils...
  94. ncbi Reactivity of bovine whey proteins, peptides, and amino acids toward triplet riboflavin as studied by laser flash photolysis
    Daniel R Cardoso
    Chemistry Institute of São Carlos, University of Sao Paulo, Av Trabalhador Sao Carlense 400, 13560 970, CP 780, Sao Carlos, Sao Paulo, Brazil
    J Agric Food Chem 52:6602-6. 2004
    ..From the pH dependence of the second-order rate constant, the respective values for the H-atom abstraction (k = 1.64 x 10(6) L mol(-1) s(-1)) and for the electron transfer (k = 1.20 x 10(9) L mol(-1) s(-1)) were determined...
  95. ncbi Properties of zein films coated with drying oils
    Qin Wang
    Department of Food Science and Human Nutrition, University of Illinois, 382 D AESB, 1304 West Pennsylvania Avenue, Urbana, Illinois 61801, USA
    J Agric Food Chem 53:3444-8. 2005
    ..The oriented structures were found when tung oil coatings were cured by gamma-radiation...
  96. ncbi The effects of fatty acids in propylene glycol on the percutaneous absorption of alendronate across the excised hairless mouse skin
    Ahyoung Choi
    College of Pharmacy, Ewha Womans University, 11 1 Daehyun dong Seodaemun gu, Seoul 120 750, Republic of Korea
    Int J Pharm 357:126-31. 2008
    ..In conclusion, for effective transdermal delivery system of alendronate, 6% caprylic acid in PG could be employed...
  97. ncbi PF1270A, B and C, novel histamine H3 receptor ligands produced by Penicillium waksmanii PF1270
    Nobuaki Kushida
    Pharmaceutical Research Center, Meiji Seika Kaisha, Ltd, Kohoku Ku, Yokohama 222 8567, Japan
    J Antibiot (Tokyo) 60:667-73. 2007
    ..058, 0.17 and 0.19 microM, respectively) and human H3R (Ki=0.047, 0.12 and 0.22 microM, respectively). Moreover, 1, 2 and 3 acted as potent agonists with the EC50 values of 0.12, 0.15 and 0.20 microM, respectively...
  98. pmc Hydrodynamic properties of porcine bestrophin-1 in Triton X-100
    J Brett Stanton
    Department of Ophthalmology and Vision Science, University of Arizona, Tucson, AZ 85711, and Cole Eye Institute, Cleveland Clinic Foundation, OH 44195, USA
    Biochim Biophys Acta 1758:241-7. 2006
    ..This stoichiometry differs from that previously measured for recombinant best-1, suggesting that further studies are necessary to determine the stoichiometry of functional best-1 in RPE membranes...
  99. ncbi Deuteration can affect the conformational behaviour of amphiphilic alpha-helical structures
    Sarah R Dennison
    Faculty of Science, University of Central Lancashire, Preston, PR1 2HE, UK
    Biophys Chem 119:115-20. 2006
    ..Recently, this assumption has been questioned and here, diffraction data from studies on a membrane interactive peptide clearly challenge the reliability of this assumption...
  100. ncbi Activation energies for oxygen reduction on platinum alloys: theory and experiment
    Alfred B Anderson
    Chemistry Department, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106 7078, USA
    J Phys Chem B 109:1198-203. 2005
    ..9 V range yield little trend for weak acid, possibly because of the larger uncertainties in the Arrhenius fits, but the strong acid results have smaller uncertainties and for them the measured activation energies trend up with potential...
  101. ncbi Femtosecond dynamics on excited-state proton/charge-transfer reaction in 4'-N,N-diethylamino-3-hydroxyflavone. The role of dipolar vectors in constructing a rational mechanism
    Pi Tai Chou
    Department of Chemistry, National Taiwan University, Taipei, Taiwan, ROC
    J Phys Chem A 109:3777-87. 2005
    ..The latter viewpoint of the equilibrium type of ESIPT in Ia is in agreement with the previous reports based on steady-state, picosecond, and femtosecond dynamic approaches...

Research Grants53

    Peter Mazur; Fiscal Year: 2001
    ..Such a mutant has been isolated in a related species, Anopheles quadrimaculatus. We also propose to collaborate with the Laboratory of Parasitic Diseases at NIH in the cryopreservation of A gambiae larvae. ..
  2. Methods & Noninvasive PK Study to Improve Iontophoresis
    S Kevin Li; Fiscal Year: 2010 much room for significant improvement of ocular iontophoretic drug delivery from the standpoint of the physical chemistry of ion transport and engineering...
  3. Effects of Natural Agents with Fluoride on Caries
    Hyun Koo; Fiscal Year: 2004
    Tony Yaksh; Fiscal Year: 2005
    ..The complexity of the problems and the diversity of the training approaches emphasize that the training received by these fellows will provide a broad base of knowledge relevant to wide areas of neurobiology. ..
  5. Molecular modulation of calcium oxalate crystallization
    James De Yoreo; Fiscal Year: 2005
    ..The knowledge derived from our studies will assist in the design of inhibitory molecules that are potentially useful in therapy of stone disease. ..
  6. Subconjunctival Route to Prolong Corticosteroid Delivery
    Uday Kompella; Fiscal Year: 2005
    ..Based on this study, the PI will submit an RO-l proposal to assess subconjunctival budesonide-PLGA particles for the therapy of posterior segment disorders associated with inflammation and/or VEGF elevation. ..
  7. Scintillation Luminescence System for In-Vivo Dosimetry
    Wei Chen; Fiscal Year: 2005
    ..abstract_text> ..
    James Penner Hahn; Fiscal Year: 2008
  9. Development of Fluorescent Protein Biosensors
    S James Remington; Fiscal Year: 2008
    ..abstract_text> ..
  10. Pain Mechanisms and the Development of Analgesics
    Tony Yaksh; Fiscal Year: 2006
    ..g. COX2 inhibitors, GABApentin, ziconotide) and failures (NK1 antagonist). [unreadable] [unreadable] [unreadable]..
    Charles Timchalk; Fiscal Year: 2006
    ..It is reasonable to speculate that once this model system has been adequately validated it can readily be employed to screen sensitive populations (e.g. children) that are at greatest risk from chronic Pb exposure. ..
  12. Lipids rafts in JNK and Nk-kB activation by TCR/CD28
    Andre Nel; Fiscal Year: 2006
    ..We will compare T-cells from young and elderly human subjects to determine how altered cytoskeletal assembly contributes to signaling decline by the TCR. ..
    Xianlin Han; Fiscal Year: 2008
    ..abstract_text> ..
    Meredith Hawkins; Fiscal Year: 2008
    ..unreadable] [unreadable]..
    Steve Scheiner; Fiscal Year: 2001
    ..e., a potential energy surface will be evaluated. Calculations will address whether cooperativity occurs in CH..X bonds, and if so, to what extent. ..
  16. Membrane Control of Protein-Protein Contact. Simulation Based on Phase Diagrams
    PETER VON HIPPEL; Fiscal Year: 2003
    ..abstract_text> ..
  18. Cross-Coupling Reactions of Organosilanols
    SCOTT DENMARK; Fiscal Year: 2009
    ..Synthetic approaches to isodomoic acid H, hepatitis C viral inihibiting indole alkaloids, the salicylihalimide macrolactone oximidine II, and polyene antiviral antibiotic viridenomycin are detailed. ..
    Tony Yaksh; Fiscal Year: 2005
  20. Mixture Modeling: Pesticide Drug Interactions
    Charles Timchalk; Fiscal Year: 2009
    ..It is fully anticipated that this approach will facilitate the understanding of a variety of complex chemical interactions as it relates to the occupational health implications of working with insecticides. ..
  21. Development of Selective Nanoporous Sorbents for Radionuclide Decorporation
    Charles Timchalk; Fiscal Year: 2008
    ..abstract_text> ..
  22. Atherogenic Effects of Ambient PM In Susceptible Animals
    Andre Nel; Fiscal Year: 2007
    ..These mice will be exposed to CAPs as discussed in Aims 1 and 2, and select endpoints used to demonstrate the effect on atherosclerotic inflammation and apoptosis. ..
  23. Molecular/Mechanical Imaging of Dentin Bonding Substrate
    Yong Wang; Fiscal Year: 2007
    ..Results from this work will provide critical, new insight into failure mechanisms at the dentin/adhesive interface; failure that can ultimately lead to premature breakdown of the composite restoration. ..
  24. MSM: Modeling Spatial Formation of Cellular Components *
    Teresa Head Gordon; Fiscal Year: 2007
    ..The computational results will be tested directly against experiments. [unreadable] [unreadable]..
  25. Novel Combination Treatments For Brain Tumors
    JASON FEWELL; Fiscal Year: 2007
    ..unreadable] [unreadable] [unreadable]..
  26. Development of methods and models for nanoparticle toxicity screening: Applicatio
    Andre Nel; Fiscal Year: 2008
    ..unreadable] [unreadable] [unreadable] [unreadable]..
  27. Computational and Single-Molecule Characterization of Kinesin's Power Stroke
    Wonmuk Hwang; Fiscal Year: 2008
    ..unreadable] [unreadable] [unreadable]..
  28. Targeted and traceable delivery of siRNA with nanoparticle-amphipol
    Xiaohu Gao; Fiscal Year: 2010
    ..We will focus on fluorescent quantum dots as a discovery tool. If successful, the proposed work will aid in development of siRNA carriers for specific treatment of cancer. ..
  29. Characterization of Toxicity with Spinal Opiates
    Tony L Yaksh; Fiscal Year: 2010
    ..The present studies aim to define the mechanisms of granuloma formation and point to specific methods to prevent granuloma formation, which will increase the utility and reduce the risks of this important pain therapy. ..
  30. Quantitating Absorption of Complex Chemical Mixtures
    Jim Riviere; Fiscal Year: 2009
    ..abstract_text> ..
  31. Protein Packing Defects as Functional Markers and Drug Targets
    Ariel Fernandez; Fiscal Year: 2008
    ..Thus, the novel design concept of "drug inhibitor as a wrapper of functional packing defects" will be explored and validated. ..
    James Penner Hahn; Fiscal Year: 2007
    ..abstract_text> ..
  33. Tandem Cycloaddition Chemistry of 2-Azoniaheterodienes
    SCOTT DENMARK; Fiscal Year: 2007
    ..abstract_text> ..
  34. Proton-coupled electron translocation in metalloenzymes
    ROBERT CUKIER; Fiscal Year: 2006
    ..Contemporaneously, we will explore PTR by simulation methodologies that we are developing, which combine quantum mechanics and molecular dynamics to quantitatively describe proton translocation. ..
  35. Improvement of X-ray Imaging Storage by Nanofabrication
    Wei Chen; Fiscal Year: 2002
    ..This capability will be useful in medical applications, testing, industrial inspection, security systems, and other applications involving X-ray systems. ..
    James Penner Hahn; Fiscal Year: 2003
    ..The proposed experiments will allow more complete comparison between Fe and Mn sites in these proteins. ..
  37. Spinal Galanin and its Receptors in Pain Processing
    Tony Yaksh; Fiscal Year: 2005
    ..We believe the outcome of these studies will provide direct evidence for the role played by this spinal peptidergic system in pain and point to the development of novel anti-hyperpathic agents. ..
  38. Experimental Benchmarks for Protein/Water Force Fields
    Teresa Head Gordon; Fiscal Year: 2005
    ..The benchinarking of protein simulations as to the quality of the underlying empirical force fields is naturally addressed in the simulation and experimental research proposed here. ..
  39. Nanoparticles for in vivo Oxygen Measurement in Tumors
    Wei Chen; Fiscal Year: 2005
    ..The combinations of these two techniques and the advantages of nanoparticle probes will enable the development a new oxygen sensor that can provide more accurate and more sensitive measurement of oxygen and oxygen-map imaging in vivo. ..
  40. Biological Analysis of Toxic DEP Chemicals
    Andre Nel; Fiscal Year: 2006
    ..We will determine if inhaled ambient PM induce apoptosis in induced sputum samples in humans. ..
  41. Dentin/Adhesive Interface Structure/Property Imaging
    Yong Wang; Fiscal Year: 2006
    ..unreadable] [unreadable]..
    Vanessa Ortiz; Fiscal Year: 2007
    ..unreadable] [unreadable]..
  43. Src and PTPalpha in signal transduction and cancer
    David Shalloway; Fiscal Year: 2007
    ..This knowledge will be useful for molecular diagnosis and prognosis, and can also help to identify specific new pharmacological targets within PTPe_, Src, and related proteins. ..
    RICHARD MAGIN; Fiscal Year: 2006
  45. Proteomics of DEP-induced Oxidative Stress
    Andre Nel; Fiscal Year: 2006
    ..They will also use a display of protein carbonyls to identity oxidatively modified proteins in the BAL fluid. ..
  46. Elucidating Novel Topological Features in Protein Structures
    Todd O Yeates; Fiscal Year: 2010
    ..The proteins to be studied here possess unique features that make them valuable in efforts to achieve a fundamental understanding of protein structure and stability. ..
  47. Human Sensory Irritation From Volitile Organic Compounds
    William Cain; Fiscal Year: 2006
    ..F) The effect of inflammation upon chemesthetic sensitivity. G) Through measurement of the NMP, confirmation of the peripheral basis for a) temporal phenomena, b) differences in potency, and c) effects of inflammation. ..
    Shailendra Joshi; Fiscal Year: 2005
    ..abstract_text> ..
  49. Experimental/Computational Study of Protein Aggregation
    Teresa Head Gordon; Fiscal Year: 2009
    ..A coarse-grained off-lattice simulation and atomistic molecular dynamics will also be applied, characterizing folding trajectories, kinetics, as well as thermodynamics. ..
  50. Highly Elastic pH-sensitive Cationic Liposomes
    Michalakis Savva; Fiscal Year: 2006
    ..unreadable] [unreadable] [unreadable] [unreadable]..