This title appears in the Scientific Report :
2015
Statistical mechanical models for cation selectivity in biological channels
Statistical mechanical models for cation selectivity in biological channels
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 r...
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Personal Name(s): | Finnerty, Justin (Corresponding author) |
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Peyser, Alexander / Carloni, Paolo | |
Contributing Institute: |
Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 JARA - HPC; JARA-HPC Jülich Supercomputing Center; JSC |
Imprint: |
2015
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Conference: | CECAM Workshop: Computational approaches to chemical senses, Jülich (Germany), 2015-09-09 - 2015-09-11 |
Document Type: |
Conference Presentation |
Research Program: |
Supercomputing and Modelling for the Human Brain Theory, modelling and simulation Computational Science and Mathematical Methods |
Publikationsportal JuSER |
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. |