An accurate and efficient procedure of fitting electric field potential by point charges for QM/MM calculations

被引：0
|
作者：
Makhov, D. V. [1 ]
Stuchebrukhov, Alexei A. [1 ]
机构：
[1] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 09期
关键词：
D O I：
10.1002/pssb.200666811
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
An accurate and efficient computational procedure of fitting an electric field potential given on the grid in a finite QM cavity of arbitrary shape by point charges is described. The charges are located on the surface of the sphere that encloses the QM cavity, and also inside the sphere, but outside the QM cavity. The procedure is based on the use of spherical harmonics and singular value decomposition. An example of application of the procedure in QM/MM calculations of pKa values in proteins is discussed. (c) 2006 WILEY-VCH Vertag GmbH & Co. KGaA, Weinheim.
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页码：2030 / 2037
页数：8
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