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Biophys J, August 2000, p. 788-801, Vol. 79, No. 2
Groupe de Recherche en Transport Membranaire (GRTM), Départements de Physique et de Chimie, Université de Montréal, Montreal, Quebec H3C 3J7, Canada
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.
Biophys J, August 2000, p. 788-801, Vol. 79, No. 2
© 2000 by the Biophysical Society 0006-3495/00/08/788/14 $2.00
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