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

Biophys J. 2000 Aug;79(2):788-801. doi: 10.1016/S0006-3495(00)76336-3.

Abstract

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 (; 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Cell Membrane / physiology*
  • Computer Graphics
  • Computer Simulation*
  • Escherichia coli / physiology
  • Ion Channels / chemistry*
  • Ion Channels / physiology*
  • Kinetics
  • Membrane Potentials / physiology
  • Models, Biological*
  • Models, Molecular
  • Monte Carlo Method
  • Porins / physiology*
  • Protein Conformation

Substances

  • Ion Channels
  • OmpF protein
  • Porins