- Layer by layer buildup of polysaccharide films: physical chemistry and cellular adhesion aspects
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...
- Evaluation of surface composition of surface active water-alcohol type mixtures: a comparison of semiempirical models
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...
- Nanografting for surface physical chemistry
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 ..
- 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...
- The irrationality of the present use of the osmole gap: applicable physical chemistry principles and recommendations to improve the validity of current practices
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...
- 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...
- 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...
- 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...
- The physical chemistry of biological membranes
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...
- 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...
- 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...
- Odour sampling 1: Physical chemistry considerations
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...
- 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...
- 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 ..
- 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...
- 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...
- Can the anomalous aqueous solubility of beta-cyclodextrin be explained by its hydration free energy alone?
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...
- 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...
- All-atom molecular dynamic simulations and relative NMR spectra study of weak C-H...O contacts in amide-water systems
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...
- Mosaic energy landscapes of liquids and the control of protein conformational dynamics by glass-forming solvents
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...
- Local solvent density augmentation around a solute in supercritical solvent bath: 1. A mechanism explanation and a new phenomenon
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...
- Asymmetric bridging of interconnected pores by encased semiflexible macromolecules
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...
- MST continuum study of the hydration free energies of monovalent ionic species
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...
- 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...
- 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...
- An analysis of molecular packing and chemical association in liquid water using quasichemical theory
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...
- Adiabatic electron affinities of the polyhydrated adenine-thymine base pair: a density functional study
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...
- The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study
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...
- Hydrogen-bond dynamics in the air-water interface
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...
- Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method
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...
- Liquid water simulation: a critical examination of cutoff length
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...
- Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines
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...
- Molecular dynamics simulations of helix-forming, amine-functionalized m-poly(phenyleneethynylene)s
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...
- 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...
- 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...
- 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...
- Microsolvation pattern of the hydrated radical anion of uracil: U-(H2O)n (n = 3-5)
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...
- 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...
- Hydrogen-bond-induced inclusion complex in aqueous cellulose/LiOH/urea solution at low temperature
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...
- Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
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...
- 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...
- State-to-state reaction probabilities for the H+O2(v,j)-->O+OH(v',j') reaction on three potential energy surfaces
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...
- Effects of protonation on the spectroscopic properties of tetrapyridoacridine (TPAC) mono- and dinuclear Ru(II) complexes in their ground and (3)MLCT excited states
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...
- Depletion potential between large spheres immersed in a multicomponent mixture of small spheres
Max Planck Institut fur Metallforschung, Heisenbergstrasse 3, D 70569 Stuttgart, Germany
J Chem Phys 125:084910. 2006
- 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...
- Role of nonadditive forces on the structure and properties of liquid water
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)]...
- 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...
- 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...
- Entropy of water in the hydration layer of major and minor grooves of DNA
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...
- 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...
- Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid
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...
- 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...
- Pair-correlation entropy of hydrophobic hydration: decomposition into translational and orientational contributions and analysis of solute-size effects
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...
- Time-dependent perturbation theory for vibrational energy relaxation and dephasing in peptides and proteins
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...
- Effects of nonpolar solutes on the thermodynamic response functions of aqueous mixtures
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...
- 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...
- Structure, thermodynamics, and liquid-vapor equilibrium of ethanol from molecular-dynamics simulations using nonadditive interactions
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...
- Computer simulation of macroion layering in a wedge film
Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, USA
Langmuir 21:10240-50. 2005
..Phys. Rev. Lett. 1983, 50, 900]...
- Amino-acid and water molecules adsorbed on water clusters in a beam
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...
- 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...
- A skewed-momenta method to efficiently generate conformational-transition trajectories
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...
- 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...
- 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...
- Tracing the minimum-energy path on the free-energy surface
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...
- 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...
- A theoretical analysis of the coordination modes of CuII with penicillins: activation of the beta-lactam C-N bond
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...
- The hydrogen bonding and hydration of 2'-OH in adenosine and adenosine 3'-ethyl phosphate
Department of Bioorganic Chemistry, Box 581, Biomedical Centre, University of Uppsala, S 751 23 Uppsala, Sweden
J Org Chem 67:1852-65. 2002
- Dynamic salt effect on intramolecular charge-transfer reactions
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."..
- 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...
- 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...
- Size-dependent charge-separation reaction for hydrated sulfate dianion cluster, SO(2-)(H2O)n, with n=3-7
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...
- 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...
- Study of the interaction between progesterone and beta-cyclodextrin by electrochemical techniques and steered molecular dynamics
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...
- Integral equation theory for atactic polystyrene melt with a coarse-grained model
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...
- Retention models for ions in chromatography
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...
- 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 ..
- Role of gut macrophages in mice orally contaminated with scrapie or BSE
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...
- 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...
- 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...
- 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...
- Mathematical representation of solubility of amino acids in binary aqueous-organic solvent mixtures at various temperatures using the Jouyban-Acree model
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...
- 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...
- On the sesquicentennial of Fick's laws of diffusion
Erick De la Barrera
Nat Struct Mol Biol 12:280. 2005
- 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...
- Unusual transformation of the mechanically induced monodomain state to the polydomain one in polar nematic liquid crystals of aromatic polyesters
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...
- Actions between neonicotinoids and key residues of insect nAChR based on an ab initio quantum chemistry study: hydrogen bonding and cooperative pi-pi interaction
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...
- 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...
- Microcanonical analyses of peptide aggregation processes
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
- Characterization of microcrystalline cellulose loaded diclofenac calcium alginate gel beads in vitro
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...
- 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...
- Hyaluronic-acid-based semi-interpenetrating materials
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...
- 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...
- Stereoselective degradation of fungicide benalaxyl in soils and cucumber plants
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...
- 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...
- Properties of zein films coated with drying oils
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...
- The effects of fatty acids in propylene glycol on the percutaneous absorption of alendronate across the excised hairless mouse skin
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...
- PF1270A, B and C, novel histamine H3 receptor ligands produced by Penicillium waksmanii PF1270
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...
- 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...
- 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...
- 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...
- 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...