Issue 38, 2009

Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular dynamics simulations

Abstract

The charge profile of K+ and Na+ ions moving in a single file across the filter of the KcsA channel is determined using both molecular dynamics simulations and ab initio calculations. We show a strong correlation between the charge variation and the ion location resulting in a saw-tooth profile, which provides additional information on the influence of charge transfer on the permeation and selectivity of the channel.

Graphical abstract: Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular dynamics simulations

Article information

Article type
Paper
Submitted
25 Mar 2009
Accepted
12 Jun 2009
First published
24 Jul 2009

Phys. Chem. Chem. Phys., 2009,11, 8606-8613

Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular dynamics simulations

S. Kraszewski, C. Boiteux, C. Ramseyer and C. Girardet, Phys. Chem. Chem. Phys., 2009, 11, 8606 DOI: 10.1039/B905991A

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