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 计算生物体系静电性质最常用且高效的途径之一，是对泊松-玻尔兹曼（Poisson–Boltzmann, PB）方程开展数值求解。目前已有多款软件包可针对水溶液电解质溶液中的分子求解PB方程，其中多数软件仅适用于接受过计算生物物理学专业训练、掌握相关专业技能的科研人员。但此类工具通常要求用户手动完成多项关键决策，…… 程序名称：MPBEC 目录编号：AEXW_v1_0 程序所解决的问题 线性化PB方程的数值求解。 曼德莱数据（Mendeley Data）中CPC程序库存储的该程序版本 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维护的CPC程序库（1969-2018）