physical chemistry

Summary

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. 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
  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. doi 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
  6. 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
  7. 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
  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 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
  10. 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

Detail Information

Publications194 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. 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...
  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. doi 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...
  6. 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...
  7. 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...
  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 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...
  10. 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...
  11. 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...
  12. 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...
  13. 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 ..
  14. 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...
  15. 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...
  16. 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
    ....
  17. 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...
  18. 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...
  19. 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...
  20. 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...
  21. 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...
  22. 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...
  23. 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...
  24. 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...
  25. 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...
  26. 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...
  27. 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...
  28. 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...
  29. 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...
  30. 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...
  31. 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...
  32. 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...
  33. doi 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...
  34. 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...
  35. doi 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...
  36. 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...
  37. 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...
  38. 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)]...
  39. 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...
  40. 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...
  41. 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...
  42. 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...
  43. 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...
  44. 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...
  45. 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...
  46. 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...
  47. 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...
  48. 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...
  49. 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...
  50. doi 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...
  51. 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...
  52. 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...
  53. 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...
  54. 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...
  55. 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...
  56. 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...
  57. 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...
  58. 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...
  59. 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...
  60. 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."..
  61. 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
    ....
  62. 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...
  63. 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...
  64. 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...
  65. 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...
  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 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...
  68. 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...
  69. 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...
  70. 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...
  71. 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...
  72. 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]...
  73. 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...
  74. 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...
  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 Amphiphilic gels as a potential carrier for topical drug delivery
    Vure Prasad
    Pharmaceutics Division, Central Drug Research Institute, Lucknow, India
    Drug Deliv 14:75-85. 2007
    ..Thus amphiphilic gels were demonstrated as the ideal vehicle for topical use of cyclosporine...
  78. pmc Protein production and purification
    Susanne Gräslund
    Karolinska Institutet, Scheeles vag 2, 171 77 Stockholm, Sweden
    Nat Methods 5:135-46. 2008
    ..This review presents methods that could be applied at the outset of any project, a prioritized list of alternate strategies and a list of pitfalls that trip many new investigators...
  79. ncbi Time-resolved investigations of singlet oxygen luminescence in water, in phosphatidylcholine, and in aqueous suspensions of phosphatidylcholine or HT29 cells
    Jürgen Baier
    Department of Dermatology, University of Regensburg, Germany, and Institute of Experimental and Applied Physics, University of Regensburg, Germany
    J Phys Chem B 109:3041-6. 2005
    ..In contrast to experiments with Photofrin, the decay time in aqueous suspension of HT29 cells was 6 +/- 2 micros when using ATMPn...
  80. doi Chain conformation of a new class of PEG-based thermoresponsive polymer brushes grafted on silicon as determined by neutron reflectometry
    Xiang Gao
    Department of Chemical Engineering, McMaster University, Hamilton, Ontario, Canada, L8S 4L7
    Langmuir 25:10271-8. 2009
    ..This PEG-based thermoresponsive surface exhibited good protein adsorption resistance. Interestingly, extended and collapsed brushes showed the same level of protein repulsion, something that was not expected...
  81. ncbi IRRAS studies on chain orientation in the monolayers of amino acid amphiphiles at the air-water interface depending on metal complex and hydrogen bond formation with the headgroups
    Xuezhong Du
    Key Laboratory of Mesoscopic Chemistry Nanjing University, Ministry of Education, and Department of Chemistry, Nanjing University, Nanjing 210093, People s Republic of China
    J Phys Chem B 109:7428-34. 2005
    ..The chain conformation and tilt are closely related to the formation of intramolecular hydrogen bonds and the ionic interaction of the metal complex in the cases of Ca(2+) and Cu(2+)...
  82. ncbi Biowaiver monographs for immediate release solid oral dosage forms: cimetidine
    E Jantratid
    Department of Pharmacy, Faculty of Pharmacy, Mahidol University, Bangkok, Thailand
    J Pharm Sci 95:974-84. 2006
    ....
  83. ncbi A general framework for non-Boltzmann Monte Carlo sampling
    Charlles R A Abreu
    School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA
    J Chem Phys 124:054116. 2006
    ..Finally, we demonstrate the usefulness of the developed formulation by applying it to spin systems, Lennard-Jones fluids, and a model protein molecule (both in isolation and in the proximity of a flat wall)...
  84. ncbi Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
    Kevin Leung
    Sandia National Laboratories, MS 1415 and 0310, Albuquerque, New Mexico 87185, USA
    J Chem Phys 122:184506. 2005
    ..Finally, we identify the approximations inherent in our method and estimate the corresponding corrections to our reported thermodynamic predictions...
  85. ncbi Density and microviscosity studies of palm oil/water emulsions
    Juan Carlos Arboleya
    Institute of Food Research, Colney Lane, Norwich Research Park, Norwich, NR4 7UA, United Kingdom
    J Agric Food Chem 53:4448-53. 2005
    ..The phase behavior agreed well with the EPR results, demonstrating that accurate density measurements could prove to be a valuable tool for monitoring fat crystallization processes...
  86. ncbi Heavy metal speciation and phytotoxic effects of three representative sewage sludges for agricultural uses
    I Walter
    Departamento de Medioambiente, INIA, Apartado de Correos 8111, 28080 Madrid, Spain
    Environ Pollut 139:507-14. 2006
    ..The three different sludges also affected seed germination and root elongation in different ways. The most serious adverse effects were caused by the dewatered sludge extract...
  87. ncbi Development and evaluation of a generic physiologically based pharmacokinetic model for children
    Andrea N Edginton
    Competence Center Systems Biology, Bayer Technology Services GmbH, Leverkusen, Germany
    Clin Pharmacokinet 45:1013-34. 2006
    ....
  88. ncbi Synthesis and biological evaluations of sulfa derivatives bearing heterocyclic moieties
    Wafaa R Abdel-Monem
    Department of Chemistry, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt
    Boll Chim Farm 143:239-47. 2004
    ..Compounds 9b, 16 are highly active, while compounds 4b, 6d, 7,9a, 10 and 14 showing a moderate active towards gramme positive bacterium (b.subtilis). gramme negative bacterium (E. coli) and two fungi namely (A.nidulans & A.terreus)...
  89. ncbi Raman mapping and in situ SERS spectroelectrochemical studies of 6-mercaptopurine SAMs on the gold electrode
    Haifeng Yang
    State Key Laboratory for Chemo Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, People s Republic of China
    J Phys Chem B 109:2739-44. 2005
    ..It was found that the detaching process of the 6MP SAMs from the surface involved one electron reduction as the voltage was applied at ca. 0.7 V vs a standard calomel electrode...
  90. ncbi Physicochemical and microbiological properties of eye drops containing cefuroxime
    Anna Kodym
    Department of Drug Form Technology, Nicolaus Copernicus University Collegium Medicum in Bydgoszcz
    Acta Pol Pharm 63:293-9. 2006
    ..Thiomersal at the concentration over 0.003%, 0.005% benzalkonium chloride and 0.01% chlorhexidine diacetate were not compatible with cefuroxime in the drops...
  91. ncbi Comparative study of protein stabilization in white wine using zirconia and bentonite: physicochemical and wine sensory analysis
    Fernando N Salazar
    Unitat d Enologia del CeRTA Generalitat de Catalunya, Departament d Enginyeria Quimica, Universitat Rovira i Virgili, Av Paisos Catalans 26, 43007 Tarragona, Spain
    J Agric Food Chem 54:9955-8. 2006
    ..6% of polyphenol was removed using bentonite. The physicochemical and sensory properties of wine treated with bentonite were similar to those of wine treated with zirconia...
  92. ncbi Natural occurrence, syntheses, and applications of cyclopropyl-group-containing alpha-amino acids. 1. 1-aminocyclopropanecarboxylic acid and other 2,3-methanoamino acids
    Farina Brackmann
    Institut fur Organische und Biomolekulare Chemie der Georg August Universitat Gottingen, Tammannstrasse 2, 37077 Gottingen, Germany
    Chem Rev 107:4493-537. 2007
  93. ncbi Interaction of omeprazole with a methylated derivative of beta-cyclodextrin: phase solubility, NMR spectroscopy and molecular simulation
    Ana Figueiras
    Laboratory of Pharmaceutical Technology, Faculty of Pharmacy, University of Coimbra, 3000 295, Coimbra, Portugal
    Pharm Res 24:377-89. 2007
    ..A comparison with results obtained from the most commonly used natural cyclodextrin, beta-cyclodextrin (betaCD) is also presented in most cases...
  94. ncbi Biodegradable composites from sugar beet pulp and poly(lactic acid)
    Linshu Liu
    Crop Conversion Science and Engineering, Eastern Regional Research Center, Agricultural Research Service, U S Department of Agriculture, Wyndmoor, Pennsylvania 19038, USA
    J Agric Food Chem 53:9017-22. 2005
    ..This can be attributed to the hydrophobic character of PLA and pulp-matrix interactions. The composite thermoplastics showed suitable properties for potential use as lightweight construction materials...
  95. doi Electron capture dissociation proceeds with a low degree of intramolecular migration of peptide amide hydrogens
    Kasper D Rand
    Department of Biochemistry and Molecular Biology, University of Southern Denmark, Campusvej 55, DK 5230 Odense M, Denmark
    J Am Chem Soc 130:1341-9. 2008
    ..This excellent correlation between the results obtained from gas phase and solution suggests that ECD holds great promise as a general method to obtain single residue resolution in proteins from solution 1H/2H exchange experiments...
  96. doi Computational study of solvent effects on the molecular self-assembly of tetrolic acid in solution and implications for the polymorph formed from crystallization
    Jie Chen
    Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
    J Phys Chem B 112:7794-802. 2008
    ..This work illustrates the potential of molecular simulations to aid in the rational selection of solvents to obtain desired polymorphs during crystallization...
  97. ncbi Energy dissipation in slipping biological pumps
    Signe Kjelstrup
    Department of Chemistry, Faculty of Natural Science and Technology, Norwegian University of Science and Technology, Trondheim, 7491, Norway
    Phys Chem Chem Phys 7:4009-18. 2005
    ..This can give a quantitative description of thermogenesis. We show by calculation that all of these coupling coefficients are significant...
  98. doi Molecular interactions and functionality of a cold-gelling soy protein isolate
    G L Cramp
    Department of Food Science, North Carolina State University, Raleigh, NC 27695, USA
    J Food Sci 73:E16-24. 2008
    ..Ultimately, the functionality produced by these protein-protein interactions produced a powdered soy protein isolate ingredient with consistent cold-set and thermal gelation properties...
  99. doi Ecotoxicology of narcosis: stereoselectivity and potential target sites
    Heinrich Sandermann
    ecotox freiburg, Schubertstr 1, Freiburg, Germany
    Chemosphere 72:1256-9. 2008
    ....
  100. ncbi Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals
    Kai Chung Lau
    Department of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong
    J Chem Phys 127:154302. 2007
    ..The CCSD(T)/CBS predictions to the heats of formation for the aforementioned radicals and cations are also presented...
  101. doi Infrared reflection absorption spectroscopy coupled with Brewster angle microscopy for studying interactions of amphiphilic triblock copolymers with phospholipid monolayers
    Elkin Amado
    Department of Chemistry, Martin Luther University Halle Wittenberg, Halle Saale, Germany
    Langmuir 24:10041-53. 2008
    ....

Research Grants103 found, 100 shown here

  1. CYROBIOLOGICAL PRESERVATION OF ANOPHELES EMBRYOS
    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
    ..is much room for significant improvement of ocular iontophoretic drug delivery from the standpoint of the physical chemistry of ion transport and engineering...
  3. Novel Approaches to Blood Brain Barrier Function
    Alex Avdeef; Fiscal Year: 2007
    ....
  4. 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. ..
  5. Modeling Macromolecular Transport through Protein Channels and Nanopores
    Murugappan Muthukumar; Fiscal Year: 2009
    ....
  6. Role of Hepatic Fat Metabolism in Glucose Effectiveness
    Meredith Hawkins; Fiscal Year: 2009
    ..Given the importance of the loss of hepatic 'glucose effectiveness' to worsening hyperglycemia in T2DM, elucidating these relationships would be of considerable therapeutic relevance. ..
  7. STRUCTURAL INVESTIGATIONS OF METALLOPROTEIN METAL SITES
    James Penner Hahn; Fiscal Year: 2004
    ..Spatially and temporally-resolved spectroscopy will be used to determine the Zn speciation in developing embryos. Coupled capillary-electrophoresis/x-ray fluorescence will be used to resolve and characterize Zn containing proteins. ..
  8. AMORPHOUS CALCIUM PHOSPHATE BASED DENTAL MATERIALS
    Drago Skrtic; Fiscal Year: 2003
    ..The extended, time-releasing nature of these ACP based polymeric materials should be especially useful in dental sealant and adhesive applications for preventing demineralization or promoting remineralization. ..
  9. NITROXIDERGIC CEREBROVASCULAR TONE DURING ANESTHESIA
    Shailendra Joshi; Fiscal Year: 2005
    ..abstract_text> ..
  10. Modeling Macromolecular Transport through Channels
    Murugappan Muthukumar; Fiscal Year: 2005
    ..abstract_text> ..
  11. Evaluation of a Novel Anti-Caries Approach to Modulate Virulence of S. mutans
    Hyun Koo; Fiscal Year: 2009
    ..Our approach uses natural compounds, is highly effective without suppressing the resident oral flora (non-microbiocidal) and may decrease exposure to fluoride. ..
  12. Non-Invasive Biomonitoring of Pesticides
    Charles Timchalk; Fiscal Year: 2007
    ..Once this model system has been adequately validated it can readily be employed to assess worker exposure to insecticides under a wide range of occupational situations. ..
  13. Development of Selective Nanoporous Sorbents for Radionuclide Decorporation
    Charles Timchalk; Fiscal Year: 2006
    ....
  14. Quantitating Absorption of Complex Chemical Mixtures
    Jim Riviere; Fiscal Year: 2007
    ..abstract_text> ..
  15. Experimental/Computational Study of Protein Aggregation
    Teresa Head Gordon; Fiscal Year: 2007
    ..A coarse-grained off-lattice simulation and atomistic molecular dynamics will also be applied, characterizing folding trajectories, kinetics, as well as thermodynamics. ..
  16. STRUCTURAL INVESTIGATIONS OF METALLOPROTEIN METAL SITES
    James Penner Hahn; Fiscal Year: 2007
    ....
  17. 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. ..
  18. Highly Elastic pH-sensitive Cationic Liposomes
    Michalakis Savva; Fiscal Year: 2006
    ..Relevance of this research to public health: The study focuses on the discovery of more potent and clinically safe cationic lipids that is desperately needed for gene therapy to become common therapeutics. ..
  19. Membrane Fusion, Organization, and Dynamics Using Supported Bilayers
    STEVEN BOXER; Fiscal Year: 2009
    ..This proposal outlines new methods for studying membranes and membrane-associated proteins that can impact our understanding of biological function and organization, as well as impact biotechnology. ..
  20. 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. ..
  21. Electrostatics and Dynamics in Proteins
    STEVEN BOXER; Fiscal Year: 2009
    ..New experiments are also proposed for GFP which is the most widely used fluorescent protein for cell-based imaging. ..
  22. SPINAL ACTION OF OPIATES
    Tony Yaksh; Fiscal Year: 1993
    ....
  23. MR Monitoring of Engineered Tissues
    Richard L Magin; Fiscal Year: 2010
    ....
  24. Membrane Fusion, Organization, and Dynamics Using Supported Bilayers
    Steven G Boxer; Fiscal Year: 2010
    ..This proposal outlines new methods for studying membranes and membrane-associated proteins that can impact our understanding of biological function and organization, as well as impact biotechnology. ..
  25. Evaluation of a Novel Anti-Caries Approach to Modulate Virulence of S. mutans
    Hyun Koo; Fiscal Year: 2010
    ..Our approach uses natural compounds, is highly effective without suppressing the resident oral flora (non-microbiocidal) and may decrease exposure to fluoride. ..
  26. Factors affecting ice formation in cells and their relevance to cryopreservation
    Peter Mazur; Fiscal Year: 2009
    ....
  27. Membrane Fusion, Organization, and Dynamics Using Supported Bilayers
    STEVEN BOXER; Fiscal Year: 2009
    ..This proposal outlines new methods for studying membranes and membrane-associated proteins that can impact our understanding of biological function and organization, as well as impact biotechnology. ..
  28. Membrane Fusion, Organization, and Dynamics Using Supported Bilayers
    STEVEN BOXER; Fiscal Year: 2009
    ..Each aim depends upon the development of new supported lipid bilayer architectures and analytical methods that can have a broad impact on studies of biological membranes. Project Description Page 6 ..
  29. Electrostatics and Dynamics in Proteins
    Steven G Boxer; Fiscal Year: 2010
    ..New experiments are also proposed for GFP which is the most widely used fluorescent protein for cell-based imaging. ..
  30. Factors affecting ice formation in cells and their relevance to cryopreservation
    Peter Mazur; Fiscal Year: 2009
    ..The final goal will be to use the mechanistic data on IIF to devise better methods of avoiding it and thus improve success in the cryopreservation of cells that currently can not be well cryopreserved. ..
  31. Factors affecting ice formation in cells and their relevance to cryopreservation
    Peter Mazur; Fiscal Year: 2007
    ..The final goal will be to use the mechanistic data on IIF to devise better methods of avoiding it and thus improve success in the cryopreservation of cells that currently can not be well cryopreserved. ..
  32. Electrostatics and Dynamics in Proteins
    STEVEN BOXER; Fiscal Year: 2007
    ..Experiments are proposed on GFPs that emit at multiple wavelengths (dual emission GFPs), on the mechanism of communication between the chromophore and bulk solvent, and on GFP chromophores containing non-natural amino acids. ..
  33. BIOMOLECULAR STRUCTURE/DYNAMICS--NUCLEAR POLARIZATION
    STEVEN BOXER; Fiscal Year: 1980
    ..This technique will be applied to measure internal motion of diamagnetic porphyrins and chlorophylls in apo-myoglobin (the chloroglobins). ..
  34. ELECTROSTATICS AND DYNAMICS IN MYOGLOBIN MUTANTS
    STEVEN BOXER; Fiscal Year: 1993
    ..Advances in ultra-fast fluorescence methods, theories of liquid dynamics and the possibility to examine the role of individual amino acid residues by site-specific mutagenesis make this possible...
  35. Membrane Fusion and Dynamics Using Supported Bilayers
    STEVEN BOXER; Fiscal Year: 2007
    ..abstract_text> ..
  36. AQUAPORINS, ICE FORMATION IN CELLS,/CRYOPRESERVATION
    Peter Mazur; Fiscal Year: 2006
    ..abstract_text> ..