Ion fluxes through nanopores and transmembrane channels

J. R. Bordin, A. Diehl, M. C. Barbosa, and Y. Levin
Phys. Rev. E 85, 031914 – Published 26 March 2012

Abstract

We introduce an implicit solvent Molecular Dynamics approach for calculating ionic fluxes through narrow nanopores and transmembrane channels. The method relies on a dual-control-volume grand-canonical molecular dynamics (DCV-GCMD) simulation and the analytical solution for the electrostatic potential inside a cylindrical nanopore recently obtained by Levin [Europhys. Lett. 76, 163 (2006)]. The theory is used to calculate the ionic fluxes through an artificial transmembrane channel which mimics the antibacterial gramicidin A channel. Both current-voltage and current-concentration relations are calculated under various experimental conditions. We show that our results are comparable to the characteristics associated to the gramicidin A pore, especially the existence of two binding sites inside the pore and the observed saturation in the current-concentration profiles.

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  • Received 26 August 2011

DOI:https://doi.org/10.1103/PhysRevE.85.031914

©2012 American Physical Society

Authors & Affiliations

J. R. Bordin1, A. Diehl2, M. C. Barbosa3, and Y. Levin3

  • 1Programa de Pós-Graduação em Física, Instituto de Física, Universidade Federal do Rio Grande do Sul Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS, Brazil
  • 2Departamento de Física, Instituto de Física e Matemática,Universidade Federal de Pelotas, Caixa Postal 354, CEP 96010-900, Pelotas, RS, Brazil
  • 3Instituto de Física, Universidade Federal do Rio Grande do Sul Caixa Postal 15051, CEP 91501-970, Porto Alegre, RS, Brazil

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Issue

Vol. 85, Iss. 3 — March 2012

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