This title appears in the Scientific Report :
2015
Please use the identifier:
http://dx.doi.org/10.1371/journal.pone.0138679 in citations.
Please use the identifier: http://hdl.handle.net/2128/9367 in citations.
Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation
Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation
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+...
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Personal Name(s): | Finnerty, Justin John (Corresponding author) |
---|---|
Peyser, Alexander (Corresponding author) / Carloni, Paolo | |
Contributing Institute: |
Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 Jülich Supercomputing Center; JSC |
Published in: | PLoS one, 10 (2015) 10, S. e0138679 - |
Imprint: |
Lawrence, Kan.
PLoS
2015
|
DOI: |
10.1371/journal.pone.0138679 |
PubMed ID: |
26460827 |
Document Type: |
Journal Article |
Research Program: |
SimLab Neuroscience Supercomputing and Modelling for the Human Brain Theory, modelling and simulation Computational Science and Mathematical Methods |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/9367 in citations.
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. |