%0 Conference Paper
%A Finnerty, Justin
%A Peyser, Alexander
%A Carloni, Paolo
%T Statistical mechanical models for cation selectivity in biological channels
%M FZJ-2015-05951
%D 2015
%X Cation selective channels constitute the gate for ion currents through the cell membrane. These proteins select between the physiologically important Na+, K+ and Ca2+ cations. Here we present a statistical mechanical model based on atomistic structural information and without tuned parameters that reproduces the selectivity of bacterial Na+ and Ca2+ selective ion channels, the only such channels for which we have X-ray structures. The importance of the inclusion of step-wise cation hydration in these results confirms the essential role partial dehydration plays in the bacterial Na+ channels. The model, proven reliable against experimental data, could be straightforwardly used for designing Na+ and Ca2+ selective nanopores.
%B CECAM Workshop: Computational approaches to chemical senses
%C 9 Sep 2015 - 11 Sep 2015, Jülich (Germany)
Y2 9 Sep 2015 - 11 Sep 2015
M2 Jülich, Germany
%F PUB:(DE-HGF)6
%9 Conference Presentation
%U https://juser.fz-juelich.de/record/255840