A Dielectric Screening Treatment of Electrostatic Solvation

Published

December 18, 1997

Author(s)

R Luo, J Moult, M K. Gilson

Abstract

It has been shown previously that the solvation energies of small molecules can be computed to useful accuracy with continuum models of the solvent that separate the solvation energy into electrostatic and nonpolar parts. The electrostatic part of the solvation energy can be computed with detailed solutions of the Poisson equation, but such calculations are time-consuming. This paper examines the reliability of an approximate method for computing electrostatic solvation energies within the continuum model. The central approximation is that, although the electrostatic field is weakened by the high-dielectric screening approximation appears to work well when used with a nonlinear, lattice-based model of the solvent. Here, it is developed in the context of linear, continuum electrostatics. The optimal screening function is found to depend upon the distribution of charge within the solute. The present dielectric screening method performs well in comparisons with finite-difference solutions of the Poisson equation, and with experimental data, for a range of molecular systems.

Citation

Journal of Physical Chemistry B

Volume

101

Issue

51

Pub Type

Journals

Keywords

continuum, dielectric, electrostatic, grid, solvation

Citation

Luo, R. , Moult, J. and Gilson, M. (1997), A Dielectric Screening Treatment of Electrostatic Solvation, Journal of Physical Chemistry B (Accessed July 27, 2024)