Image charge approximations of reaction fields in solvents with arbitrary ionic strength

JOURNAL OF COMPUTATIONAL PHYSICS

卷:228

Article

Xu, Zhenli¹  Deng, Shaozhong¹  Cai, Wei¹ 

[1] Univ N Carolina, Dept Math & Stat, Charlotte, NC 28223 USA

关键词: Method of images;    Electrostatic interaction;    Reaction field;    Poisson-Boltzmann equation;    Hybrid explicit/implicit solvation models;   

DOI  :  10.1016/j.jcp.2008.11.023

来源: Elsevier

【 摘 要 】

In this paper, we report a new development of image charge approximations of reaction fields for a charge inside a dielectric spherical cavity immersed in an ionic solvent with arbitrary ionic strength. This new development removes the requirement of low ionic strength of the solvent in a previous result [S. Deng, W. Cai, Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: high-order image approximations for reaction fields, J. Comput. Phys. 227 (2007) 1246-1266], thus extending the applicability of the image charge approximations of reaction fields in the modeling of biomolecular solvation. (C) 2008 Elsevier Inc. All rights reserved.

【 授权许可】

Free