期刊
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
卷 6, 期 5, 页码 955-977出版社
GLOBAL SCIENCE PRESS
DOI: 10.4208/cicp.2009.v6.p955
关键词
Image charge methods; distance-dependent dielectric permittivity; hybrid implicit/explicit model; reaction field; Poisson-Boltzmann equation; protein
资金
- National Institutes of Health [1R01GM083600-02]
- Charlotte Research Institute through a Duke Postdoctoral Fellowship
- Department of Energy [DEFG0205ER25678]
This paper introduces a three dielectric layer hybrid solvation model for treating electrostatic interactions of biomolecules in solvents using the Poisson-Boltzmann equation. In this model, an interior spherical cavity will contain the solute and some explicit solvent molecules, and an intermediate buffer layer and an exterior layer contain the bulk solvent. A special dielectric permittivity profile is used to achieve a continuous dielectric transition from the interior cavity to the exterior layer. The selection of this special profile using a harmonic interpolation allows an analytical solution of the model by generalizing the classical Kirkwood series expansion. Discrete image charges are used to speed up calculations for the electrostatic potential within the interior and buffer layer regions. Semi-analytical and least squares methods are used to construct an accurate discrete image approximation for the reaction field due to solvent with or without salt effects. In particular, the image charges obtained by the least squares method provide accurate approximations to the reaction field independent of the ionic concentration of the solvent. Numerical results are presented to validate the accuracy and effectiveness of the image charge methods.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据