Ion fluxes through nanopores and transmembrane channels

Phys Rev E Stat Nonlin Soft Matter Phys. 2012 Mar;85(3 Pt 1):031914. doi: 10.1103/PhysRevE.85.031914. Epub 2012 Mar 26.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Cell Membrane / chemistry*
  • Computer Simulation
  • Gramicidin / chemistry*
  • Ion Channel Gating*
  • Ion Channels / chemistry*
  • Ions
  • Models, Biological*
  • Models, Chemical*

Substances

  • Ion Channels
  • Ions
  • Gramicidin