Ion fluxes through nanopores and transmembrane channels

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 potenti...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. E, Statistical, nonlinear, and soft matter physics Statistical, nonlinear, and soft matter physics, 2012-03, Vol.85 (3 Pt 1), p.031914-031914, Article 031914
Main Authors: Bordin, J R, Diehl, A, Barbosa, M C, Levin, Y
Format: Article
Language:English
Subjects:
Cell Membrane - chemistry
Computer Simulation
Gramicidin - chemistry
Ion Channel Gating
Ion Channels - chemistry
Ions
Models, Biological
Models, Chemical
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1539-3755
1550-2376
DOI:10.1103/PhysRevE.85.031914