TY  - CONF
AU  - Finnerty, Justin
AU  - Peyser, Alexander
AU  - Carloni, Paolo
TI  - Statistical mechanical models for cation selectivity in biological channels
M1  - FZJ-2015-05951
PY  - 2015
AB  - 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.
T2  - CECAM Workshop: Computational approaches to chemical senses
CY  - 9 Sep 2015 - 11 Sep 2015, Jülich (Germany)
Y2  - 9 Sep 2015 - 11 Sep 2015
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)6
UR  - https://juser.fz-juelich.de/record/255840
ER  -