Journal Article

FZJ-2015-06260

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation

Finnerty, J. J. (Corresponding author)GRS Aachen* ; Peyser, A. (Corresponding author)FZJ* ; Carloni, P.FZJ*

2015
PLoS Lawrence, Kan.

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Please use a persistent id in citations: http://hdl.handle.net/2128/9367  doi:10.1371/journal.pone.0138679

Abstract: 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.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. Computational Biomedicine (IAS-5)
3. Computational Biomedicine (INM-9)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
2. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)
3. SMHB - Supercomputing and Modelling for the Human Brain (HGF-SMHB-2013-2017) (HGF-SMHB-2013-2017)
4. SLNS - SimLab Neuroscience (Helmholtz-SLNS) (Helmholtz-SLNS)

Appears in the scientific report 2015

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Database coverage:
; ; ; ; BIOSIS Previews ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection ; Zoological Record

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