Incorporation of inhomogeneous ion diffusion coefficients into kinetic lattice grand canonical Monte Carlo simulations and application to ion current calculations in a simple model ion channel

Hyonseok Hwang*, George C. Schatz, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

To deal with inhomogeneous diffusion coefficients of ions without altering the lattice spacing in the kinetic lattice grand canonical Monte Carlo (KLGCMC) simulation, an algorithm that incorporates diffusion coefficient variation into move probabilities is proposed and implemented into KLGCMC calculations. Using this algorithm, the KLGCMC simulation method is applied to the calculation of ion currents in a simple model ion channel system. Comparisons of ion currents and ion concentrations from these simulations with Poisson-Nernst-Planck (PNP) results show good agreement between the two methods for parameters where the latter method is expected to be accurate.

Original languageEnglish (US)
Pages (from-to)12506-12512
Number of pages7
JournalJournal of Physical Chemistry A
Volume111
Issue number49
DOIs
StatePublished - Dec 13 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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