MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

Abstract One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson–Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, de... Title of program: MPBEC Catalogue Id: AEXW_v1_0 Nature of problem Numerical solution of the linearized PB equation. Versions of this program held in the CPC repository in Mendeley Data AEXW_v1_0; MPBEC; 10.1016/j.cpc.2015.08.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要：计算生物系统静电特性的最常用且高效的方法之一，是对泊松-玻尔兹曼（Poisson–Boltzmann, PB）方程进行数值求解。目前已有多款可针对水溶液电解质中的分子求解PB方程的软件包。多数此类软件可供计算生物物理学领域受过专业训练、具备相关专长的科研人员使用。然而使用者通常需要手动完成多项关键抉择，原文此处内容未完整呈现。 程序名称：MPBEC 目录编号：AEXW_v1_0 问题本质：线性化PB方程的数值求解 存放在孟德雷（Mendeley）数据的CPC库中的该程序版本：AEXW_v1_0；MPBEC；10.1016/j.cpc.2015.08.029 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）。