A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel.

M G Kurnikova; R D Coalson; P Graf; A Nitzan

doi:10.1016/s0006-3495(99)77232-2

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A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel.

M G Kurnikova·R D Coalson·P Graf·A Nitzan

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Abstract

A lattice relaxation algorithm is developed to solve the Poisson-Nernst-Planck (PNP) equations for ion transport through arbitrary three-dimensional volumes. Calculations of systems characterized by simple parallel plate and cylindrical pore geometries are presented in order to calibrate the accuracy of the method. A study of ion transport through gramicidin A dimer is carried out within this PNP framework. Good agreement with experimental measurements is obtained. Strengths and weaknesses of the PNP approach are discussed.

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Algorithms Biological Transport Computer Simulation Diffusion Dimerization Gramicidin Ion Channels Ion Transport Models, Molecular Static Electricity Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S.

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M G Kurnikova, R D Coalson, P Graf, A Nitzan. 1999. A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel.. https://doi.org/10.1016/s0006-3495(99)77232-2

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