Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is underdetermined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a new method for quantifying this uncertainty in implicit solv...

Solvent-induced shift of optical transition lines is traditionally described by the Lippert-McRae equation given in terms of the Onsager theory for dipole solvation. It splits the overall shift into the equilibrium solvation by induced dipoles and the reaction field by the permanent dipoles in equilibrium with the chromophore in the ground state. We have reconsidered this classical problem from...

An analysis is provided of the subnanosecond dynamic solvation of ionic liquids in particular and ionic solutions in general. It is our hypothesis that solvation relaxation in ionic fluids, in the nonglassy and nonsupercooled regimes, can be understood rather simply in terms of the dielectric spectra of the solvent. This idea is suggested by the comparison of imidazolium ionic liquids with thei...

109Ag chemical shift measurements of 0.02 up to 3 molar solutions of AgNOa, AgCl, and AgBr in solvent mixtures of H2O (W) and ethylamine (ea) were performed. The extremely long relaxation times T\ and T2 were determined with new techniques. The Ag+-ion in solvent mixtures of W and ea shows a strongly selective solvation by ea. The 109Ag chemical shift of the solvate complex [Ag ea2]+ surrounded...

The solvation energy and entropy at infinite dilution consist of a solute-solvent term and a solvent reorganization term representing the contributions of changes in solvent structure upon solute insertion. In the standard, homogeneous treatment of solutions, changes in solvent structure are expressed through derivatives of the homogeneous pair correlation function, which are very difficult to ...

In this study we investigated the interaction behavior between thirteen different small peptides and a hydrophobic surface using three progressively more complex methods of representing solvation effects: a united-atom implicit solvation method [CHARMM 19 force field (C19) with Analytical Continuum Electrostatics (ACE)], an all-atom implicit solvation method (C22 with GBMV), and an all-atom exp...

The solvation of infinitely dilute solutes in supercritical solvents is illustrated by integral equation calculations, according to a recently proposed molecularbased formalism that characterizes the solvent environment around individual species and connects it to the resulting macroscopic solvation behavior. The formalism is applied to the analysis of the solubility enhancement of nonelectroly...

effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...

effects of temperature and percentage of organic modifier were studied on retention and selectivity in rp-hplc using solvation parameter model. the system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program spss/pc. the experimental results showed t...