Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular dynamics simulations.
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.
Kraszewski
Sebastian
S
Laboratoire 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
Boiteux
Céline
C
Ramseyer
Christophe
C
Girardet
Claude
C
D001426:Bacterial Proteins / Q000737:chemistry* / Q000378:metabolism*; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011188:Potassium / Q000737:chemistry; D015221:Potassium Channels / Q000737:chemistry* / Q000378:metabolism*; D011487:Protein Conformation; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry
D001426:Bacterial Proteins; D015221:Potassium Channels; C107790:prokaryotic potassium channel; D012964:Sodium; D011188:Potassium