大分子静电学的边界元解法：两种蛋白质之间的相互作用能
Boundary element solution of macromolecular electrostatics: interaction energy between two proteins.
作者信息
Zhou H X
机构信息
National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892.
出版信息
Biophys J. 1993 Aug;65(2):955-63. doi: 10.1016/S0006-3495(93)81094-4.
Abstract
The boundary element technique is implemented to solve for the electrostatic potential of macromolecules in an ionic solution. This technique entails solving surface integral equations that are equivalent to the Poisson and the Poisson-Boltzmann equations governing the electrostatic potential inside the macromolecules and and in the solvent. A simple but robust method is described for discretizing the macromolecular surfaces in order to approximate the integral equations by linear algebraic equations. Particular attention is paid to the interaction energy between two macromolecules, and an iterative procedure is devised to make the calculation more efficient. This iterative procedure is illustrated in the electron transfer system of cytochrome c and cytochrome c peroxidase.
摘要
采用边界元技术求解离子溶液中大分子的静电势。该技术需要求解表面积分方程，这些方程等同于控制大分子内部和溶剂中静电势的泊松方程和泊松 - 玻尔兹曼方程。描述了一种简单而稳健的方法来离散大分子表面，以便通过线性代数方程近似积分方程。特别关注两个大分子之间的相互作用能，并设计了一种迭代过程以提高计算效率。在细胞色素c和细胞色素c过氧化物酶的电子转移系统中展示了这种迭代过程。
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Brownian dynamics study of the influences of electrostatic interaction and diffusion on protein-protein association kinetics.静电相互作用和扩散对蛋白质-蛋白质缔合动力学影响的布朗动力学研究
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