A Grand Canonical Monte Carlo-Brownian dynamics algorithm for simulating ion channels

被引：211

作者：

Im, W

Seefeld, S

Roux, B

机构：

[1] Univ Montreal, Dept Phys, Grp Rech Transport Membranaire, Montreal, PQ H3C 3J7, Canada

[2] Univ Montreal, Dept Chim, Grp Rech Transport Membranaire, Montreal, PQ H3C 3J7, Canada

来源：

BIOPHYSICAL JOURNAL | 2000年 / 79卷 / 02期

基金：

英国医学研究理事会;

关键词：

D O I：

10.1016/S0006-3495(00)76336-3

中图分类号：

Q6 [生物物理学];

学科分类号：

071011 ;

摘要：

A computational algorithm based on Grand Canonical Monte Carlo (GCMC) and Brownian Dynamics (BD) is described to simulate the movement of ions in membrane channels. The proposed algorithm, GCMC/BD, allows the simulation of ion channels with a realistic implementation of boundary conditions of concentration and transmembrane potential. The method is consistent with a statistical mechanical formulation of the equilibrium properties of ion channels (Roux, B. 1999; Biophys. J. 77.139-153). The GCMC/BD algorithm is illustrated with simulations of simple test systems and of the OmpF porin of Escherichia coli. The approach provides a framework for simulating ion permeation in the context of detailed microscopic models.

引用

页码：788 / 801

页数：14