Abstract

We report here the results of Brownian Dynamics simulation of ionic conduction in the OmpF membrane protein. The simulations of conductivity and selectivity were performed for a range of protein dielectric constant, and accounted for the ionization states of the Asp-127 and Glu-296 residues as recently computed by Varma and Jakobsson. In our calculations, we employed a non periodic Poisson-P3M force-field scheme, where the long-range components of the electrostatic interactions are computed in position space through the solution of Poisson's equation. Comparisons are performed with experimental measurements of conductivity.

Original languageEnglish (US)
Pages (from-to)2543-2546
Number of pages4
JournalJournal of Computational and Theoretical Nanoscience
Volume7
Issue number12
DOIs
StatePublished - Dec 1 2010

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Keywords

  • Brownian Dynamics
  • Ion channel
  • Porin

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

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