Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules.
Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules.
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DOI：
10.4208/cicp.2009.v6.p955
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发表时间：
2009-11
影响因子：
3.7
通讯作者：
Jacobs D
中科院分区：
文献类型：
--
作者：
Qin P;Xu Z;Cai W;Jacobs D
本文从泊松-玻尔兹曼方程出发，提出了一种处理生物分子在溶剂中静电相互作用的三电介质层混合溶剂化模型。在该模型中，内部球腔包含溶质和一些显式溶剂分子，中间缓冲层和外层包含主体溶剂。一种特殊的介电常数分布被用来实现从内腔到外层的连续介电转变。通过使用调和插值法选择这种特殊的轮廓，可以通过推广经典的柯克伍德级数展开来获得模型的解析解。离散的镜像电荷用于加速内部和缓冲层区域内的静电势的计算。用半解析法和最小二乘法构造了考虑或不考虑盐效应的溶剂反应场的精确离散映象近似。特别是，通过最小二乘法得到的映象电荷提供了与溶剂离子浓度无关的反应场的精确近似。数值结果验证了镜像电荷法的准确性和有效性。
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.
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影响因子：
1.6
作者：
LINDELL, IV
通讯作者：
LINDELL, IV
影响因子：
4.4
作者：
Kirkwood, John G.
通讯作者：
Kirkwood, John G.
影响因子：
4.1
作者：
Deng, Shaozhong;Cai, Wei
通讯作者：
Cai, Wei
影响因子：
2.7
作者：
GAUTSCHI, W
通讯作者：
GAUTSCHI, W
影响因子：
2.9
作者：
HINGERTY, BE;RITCHIE, RH;TURNER, JE
通讯作者：
TURNER, JE