Evaluation of surface composition of surface active water-alcohol type mixtures: a comparison of semiempirical modelsMartta 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...
- Layer by layer buildup of polysaccharide films: physical chemistry and cellular adhesion aspects
Ludovic Richert
, , 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...
- 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...
- 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...
Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitorsKristin 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- MST continuum study of the hydration free energies of monovalent ionic species
Carles Curutchet
, , 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- Depletion potential between large spheres immersed in a multicomponent mixture of small spheres
Roland Roth
, Heisenbergstrasse 3, D-70569 Stuttgart, Germany
J Chem Phys 125:084910. 2006
....
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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)]...
- 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, , , 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...
- 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...
- 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...
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...
- 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...
- C-H...O hydrogen bonds in cyclohexenone reveal the spectroscopic behavior of Csp3-H and Csp2-H donors
Mariela M Nolasco
, 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...
- 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...
- A theoretical analysis of the coordination modes of CuII with penicillins: activation of the beta-lactam C-N bond
Pablo Campomanes
, , , 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...
- 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...
- 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...
- 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...
- 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...
- 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
....
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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."..
- 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...
- 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...
- 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...
- 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...
- 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...
- 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...
- 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]...
- 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...
- 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...
- 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 ..
- 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...
- 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...
- 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...
- 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...
- 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)...
- 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...
- 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
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- 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)...
- 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...
- 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...
- 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...
- Natural occurrence, syntheses, and applications of cyclopropyl-group-containing alpha-amino acids. 1. 1-aminocyclopropanecarboxylic acid and other 2,3-methanoamino acids
Farina Brackmann
, Tammannstrasse 2, , Germany
Chem Rev 107:4493-537. 2007
- 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+)...
- 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, , Universitat Rovira i Virgili, , 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...
- 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...
- 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...
- 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
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- 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...
- 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
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- Emulsion preparation using beta-cyclodextrin and its derivatives acting as an emulsifier
Motoki Inoue
College of Pharmacy, Nihon University, Funabashi, Chiba, Japan
Chem Pharm Bull (Tokyo) 56:1335-7. 2008
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- A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor
Rie Tatsumi
Japan Biological Information Research Center, Japan Biological Informatics Consortium, Aomi 2 41 6, Koto ku, Tokyo 135 0064, Japan
J Comput Chem 25:1995-2005. 2004
..As a result, we observed a docking process where the ligand enters into the binding pocket well, which implies that this method is effective enough to reproduce a molecular complex formation...
- 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...
- 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...
- Dietary fiber components in yellow passion fruit rind--a potential fiber source
Beda M Yapo
Unite de Formation et de Recherches en Sciences et Technologie des Aliments, Universite d Abobo Adjame 02, B P 801 Abidjan 02, Cote d Ivoire
J Agric Food Chem 56:5880-3. 2008
..All these results lead to the conclusion that DF from YPF rind, prepared as AIM, may be suitable to protect against diverticular diseases...
- Determination of soil biodegradation half-lives from simulation testing under aerobic laboratory conditions: a kinetic model approach
Michael Matthies
Institute of Environmental Systems Research, University of Osnabruck, D 49069 Osnabruck, Germany
Environ Pollut 156:99-105. 2008
..Application of the DegT50 approach in PBT assessment might result in a different persistent classification for which the developed model delivers an appropriate evaluation tool...
- Influence of soil properties on the adsorption-desorption of sulcotrione and its hydrolysis metabolites on various soils
Hanene Chaabane
, Centre de Phytopharmacie, , 52 Avenue Paul Alduy, 66860 Perpignan, France
J Agric Food Chem 53:4091-5. 2005
..The soils were classified according to their adsorption capacity in the following decreasing order: Martinique, Belgium, Landes, Perpignan...
- Bleaching of chemithermomechanical pulp (CTMP) using environmentally friendly chemicals
Ahmet Tutus
Department of Forest Industrial Engineering, Faculty of Forestry, Kahramanmaras Sutcu Imam University, Kahramanmaras 46060, Turkey
J Environ Biol 25:141-5. 2004
..As a result, CTMP brightness was observed to increase from 47% to 81.37% elrepho while yellowness of bleached pulps decreased from 321 per thousand to 164.01 per thousand elrepho...
- Ecotoxicology of narcosis: stereoselectivity and potential target sites
Heinrich Sandermann
ecotox freiburg, Schubertstr 1, Freiburg, Germany
Chemosphere 72:1256-9. 2008
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