Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular
Sebastian Kraszewski1, Céline Boiteux, Christophe Ramseyer
1Laboratoire de Physique Moléculaire-UMR CNRS 6624, Faculté des Sciences Université de Franche-Comté, 16, Route de Gray, 25030, Besançon Cedex, France. sebastian.kraszewski@univ-fcomte.fr
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.
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