TY  - JOUR
AU  - Finnerty, Justin John
AU  - Peyser, Alexander
AU  - Carloni, Paolo
TI  - Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation
JO  - PLoS one
VL  - 10
IS  - 10
SN  - 1932-6203
CY  - Lawrence, Kan.
PB  - PLoS
M1  - FZJ-2015-06260
SP  - e0138679 -
PY  - 2015
AB  - Cation selective channels constitute the gate for ion currents through the cell membrane. Here we present an improved statistical mechanical model based on atomistic structural information, cation hydration state and without tuned parameters that reproduces the selectivity of biological Na+ and Ca2+ ion channels. 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000362962300008
C6  - pmid:26460827
DO  - DOI:10.1371/journal.pone.0138679
UR  - https://juser.fz-juelich.de/record/256296
ER  -