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Biophys J, January 2001, p. 12-30, Vol. 80, No. 1
and
* Department of Pure and Applied Mathematics, Washington State
University, Pullman, Washington 99164-3113, USA,
Theoretical Biology and Biophysics Group, Los Alamos
National Laboratory, Los Alamos, New Mexico 87545, and
Groupe de Recherche en Transport Membranaire,
Départements de Physique et de Chimie, Université de
Montréal, Québec H3C 3J7, Canada
This paper describes a framework model for proton
conduction through gramicidin; a model designed to incorporate
information from molecular dynamics and use this to predict conductance
properties. The state diagram describes both motion of an excess proton
within the pore as well as the reorientation of waters within the pore in the absence of an excess proton. The model is constructed as the
diffusion limit of a random walk, allowing control over the boundary
behavior of trajectories. Simple assumptions about the boundary
behavior are made, which allow an analytical solution for the proton
current and conductance. This is compared with corresponding
expressions from statistical mechanics. The random walk construction
allows diffusing trajectories underlying the model to be simulated in a
simple way. Details of the numerical algorithm are described.
Biophys J, January 2001, p. 12-30, Vol. 80, No. 1
© 2001 by the Biophysical Society 0006-3495/01/01/12/19 $2.00
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