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离子溶剂诱导反应场的图像近似新版本。

New Versions of Image Approximations to the Ionic Solvent Induced Reaction Field.

作者信息

Xue Changfeng, Deng Shaozhong

机构信息

Department of Fundamental Sciences, Yancheng Institute of Technology, Yancheng, Jiangsu 224003, PR China.

出版信息

Comput Phys Commun. 2008 Feb 1;178(3):171-185. doi: 10.1016/j.cpc.2007.08.015.

DOI:10.1016/j.cpc.2007.08.015
PMID:21152363
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2997574/
Abstract

A recent article by Deng and Cai (Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: High-order image approximations for reaction fields, to appear in J. Comput. Phys.) introduced two fourth-order image approximations to the reaction field for a charge inside a dielectric sphere immersed in a solvent of low ionic strength. To represent such a reaction field, the image approximations employ a point charge at the classical Kelvin image point and two line charges that extend from this Kelvin image point along the radial direction to infinity, with one decaying to zero and the other growing to infinity. In this paper, alternative versions of the fourth-order image approximations are presented, using the same point charge but three different line charges, all decaying to zero along the radial direction. Similar discussions on how to approximate the line charges by discrete image charges and how to apply the resulting multiple discrete image approximations together with the fast multipole method are also included.

摘要

邓和蔡最近发表的一篇文章(《扩展用于离子溶剂中介电球内电荷的快速多极子方法:反应场的高阶镜像近似》,即将发表于《计算物理杂志》)介绍了两种针对低离子强度溶剂中浸没电介质球内电荷反应场的四阶镜像近似。为表示这样的反应场,镜像近似在经典开尔文镜像点处采用一个点电荷,并使用两条从该开尔文镜像点沿径向延伸至无穷远的线电荷,其中一条衰减至零,另一条增长至无穷大。在本文中,给出了四阶镜像近似的替代版本,使用相同的点电荷,但采用三条不同的线电荷,它们均沿径向衰减至零。文中还包含了关于如何用离散镜像电荷近似线电荷以及如何将所得的多个离散镜像近似与快速多极子方法一起应用的类似讨论。

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本文引用的文献

1
Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction Fields.扩展用于离子溶剂中介电球体内电荷的快速多极子方法:反应场的高阶镜像近似
J Comput Phys. 2007 Dec 10;227(2):1246-1266. doi: 10.1016/j.jcp.2007.09.001.
2
Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method.使用混合显式/隐式溶剂法评估泊松溶剂化模型。
J Phys Chem B. 2005 Mar 24;109(11):5223-36. doi: 10.1021/jp046377z.
3
Electrostatics calculations: latest methodological advances.静电学计算:最新方法进展
Curr Opin Struct Biol. 2006 Apr;16(2):142-51. doi: 10.1016/j.sbi.2006.03.001. Epub 2006 Mar 15.
4
Improving implicit solvent simulations: a Poisson-centric view.改进隐式溶剂模拟:以泊松方程为中心的视角
Curr Opin Struct Biol. 2005 Apr;15(2):137-43. doi: 10.1016/j.sbi.2005.02.001.
5
An efficient hybrid explicit/implicit solvent method for biomolecular simulations.
J Comput Chem. 2004 Dec;25(16):1967-78. doi: 10.1002/jcc.20119.
6
Recent advances in the development and application of implicit solvent models in biomolecule simulations.生物分子模拟中隐式溶剂模型开发与应用的最新进展。
Curr Opin Struct Biol. 2004 Apr;14(2):217-24. doi: 10.1016/j.sbi.2004.03.009.
7
Poisson-Boltzmann methods for biomolecular electrostatics.用于生物分子静电学的泊松-玻尔兹曼方法。
Methods Enzymol. 2004;383:94-118. doi: 10.1016/S0076-6879(04)83005-2.
8
Boundary element solution of the linear Poisson-Boltzmann equation and a multipole method for the rapid calculation of forces on macromolecules in solution.线性泊松-玻尔兹曼方程的边界元解及溶液中大分子受力快速计算的多极方法
J Comput Chem. 2003 Feb;24(3):353-67. doi: 10.1002/jcc.10195.
9
The Poisson-Boltzmann equation for biomolecular electrostatics: a tool for structural biology.生物分子静电学的泊松-玻尔兹曼方程:结构生物学的一种工具。
J Mol Recognit. 2002 Nov-Dec;15(6):377-92. doi: 10.1002/jmr.577.
10
Molecular dynamics simulations of biomolecules: long-range electrostatic effects.生物分子的分子动力学模拟:长程静电效应
Annu Rev Biophys Biomol Struct. 1999;28:155-79. doi: 10.1146/annurev.biophys.28.1.155.