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Measurement of Solvation Responses at Multiple Sites in a Globular Protein
background electrolyte capillary electrophoresis humic acid
2016/5/24
Proteins respond to electrostatic perturbations through complex reorganizations of their charged and polar groups, as well as those of the surrounding media. These solvation responses occur both in th...
Iterative method for calculation of polar component of gibbs solvation energy under condition of smooth change of solution dielectric permeability
electrostatics solvation energy smoothed dielectric permeability
2011/8/3
Abstract: On basis of previous developed iterative method for calculation of polar component of Gibbs solvation energy, under condition of smooth change of dielectric permeability both between substra...
Specific features of the dielectric continuum solvation model with a position-dependent permittivity function
Position-dependent permittivity function implicit solvent models solvation free energy
2011/8/2
Abstract: We consider a modified formulation for the recently developed new approach in the continuum solvation theory (Basilevsky, M. V., Grigoriev, F. V., Nikitina, E. A., Leszczynski, J., J. Phys. ...
Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies
Electron Affinities Solvation Energies Redox Potentials of Some Chalcones
2010/4/19
Experimental and theoretical investigations were carried out on 2 sets of chalcones. Set 1 has an OH group on ring A and Set 2 does not, and both have different substituents on ring B at different pos...
Potentiometric Studies on the Protonation Constants and Solvation of Some a-Amino Acid Benzyl- and t-Butyl- Esters in Ethanol-Water Mixtures
Potentiometry protonation constants solvent effect amino acid esters
2010/4/20
To gain more information about the effect of solvent on a -amino acid benzyl- and t-butyl- esters, the stoichiometric protonation constants of 10 esters (glycine benzyl ester, L-alanine benzyl ester, ...
A Born-Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids
A Born-Oppenheimer approximation path integrals an application to electron solvation polarizable fluids
2014/9/24
The Born-Oppenheimer approximation is introduced into the path integral expression for the canonical partition function. It is difficult to apply this to simulations. We devise a new adiabatic express...