SOLVING THE FINITE-DIFFERENCE NONLINEAR POISSON-BOLTZMANN EQUATION

被引：102
|
作者：
LUTY, BA
DAVIS, ME
MCCAMMON, JA
机构：
[1] Department of Chemistry, University of Houston, Houston, Texas
[2] Bristol-Myers Squibb Pharmaceutical Research Institute, Princeton, New Jersey, 08543-4000
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 09期
关键词：
D O I：
10.1002/jcc.540130911
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The Poisson-Boltzmann equation can be used to calculate the electrostatic potential field of a molecule surrounded by a solvent containing mobile ions. The Poisson-Boltzmann equation is a non-linear partial differential equation. Finite-difference methods of solving this equation have been restricted to the linearized form of the equation or a finite number of non-linear terms. Here we introduce a method based on a variational formulation of the electrostatic potential and standard multi-dimensional maximization methods that can be used to solve the full non-linear equation.
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页码：1114 / 1118
页数：5
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