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生物分子模拟中宏观静电模型的快速分析方法。

Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.

作者信息

Xu Zhenli, Cai Wei

机构信息

Department of Mathematics and Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai 200240, People's Republic of China, and Department of Mathematics and Statistics, University of North Carolina, Charlotte, NC 28223 (

出版信息

SIAM Rev Soc Ind Appl Math. 2011 Nov 7;53(4):683-720. doi: 10.1137/090774288.

DOI:10.1137/090774288
PMID:23745011
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3671632/
Abstract

We review recent developments of fast analytical methods for macroscopic electrostatic calculations in biological applications, including the Poisson-Boltzmann (PB) and the generalized Born models for electrostatic solvation energy. The focus is on analytical approaches for hybrid solvation models, especially the image charge method for a spherical cavity, and also the generalized Born theory as an approximation to the PB model. This review places much emphasis on the mathematical details behind these methods.

摘要

我们回顾了生物应用中宏观静电计算快速分析方法的最新进展，包括用于静电溶剂化能的泊松-玻尔兹曼（PB）模型和广义玻恩模型。重点是混合溶剂化模型的分析方法，特别是球形腔的镜像电荷法，以及作为PB模型近似的广义玻恩理论。本综述非常强调这些方法背后的数学细节。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/e40aa4145164/nihms-446139-f0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/50585f6c8aac/nihms-446139-f0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/4d85d2307fca/nihms-446139-f0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/8531120e9e34/nihms-446139-f0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/67b1fa68c2fa/nihms-446139-f0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/e40aa4145164/nihms-446139-f0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/50585f6c8aac/nihms-446139-f0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/4d85d2307fca/nihms-446139-f0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/8531120e9e34/nihms-446139-f0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/67b1fa68c2fa/nihms-446139-f0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c50/3671632/e40aa4145164/nihms-446139-f0005.jpg

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本文引用的文献

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On the charge and molecule based summations of solvent electrostatic potentials and the validity of electrostatic linear response in water.基于电荷和分子的溶剂静电势求和以及水中静电线性响应的有效性
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