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+...

Full description

Bibliographic Details
Main Authors: Justin John Finnerty, Alexander Peyser, Paolo Carloni
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2015-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC4603898?pdf=render
id doaj-936bc38cc44f466cb91541c7518a1861
record_format Article
spelling doaj-936bc38cc44f466cb91541c7518a18612020-11-25T00:42:30ZengPublic Library of Science (PLoS)PLoS ONE1932-62032015-01-011010e013867910.1371/journal.pone.0138679Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.Justin John FinnertyAlexander PeyserPaolo CarloniCation 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.http://europepmc.org/articles/PMC4603898?pdf=render
collection DOAJ
language English
format Article
sources DOAJ
author Justin John Finnerty
Alexander Peyser
Paolo Carloni
spellingShingle Justin John Finnerty
Alexander Peyser
Paolo Carloni
Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
PLoS ONE
author_facet Justin John Finnerty
Alexander Peyser
Paolo Carloni
author_sort Justin John Finnerty
title Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
title_short Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
title_full Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
title_fullStr Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
title_full_unstemmed Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
title_sort cation selectivity in biological cation channels using experimental structural information and statistical mechanical simulation.
publisher Public Library of Science (PLoS)
series PLoS ONE
issn 1932-6203
publishDate 2015-01-01
description 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.
url http://europepmc.org/articles/PMC4603898?pdf=render
work_keys_str_mv AT justinjohnfinnerty cationselectivityinbiologicalcationchannelsusingexperimentalstructuralinformationandstatisticalmechanicalsimulation
AT alexanderpeyser cationselectivityinbiologicalcationchannelsusingexperimentalstructuralinformationandstatisticalmechanicalsimulation
AT paolocarloni cationselectivityinbiologicalcationchannelsusingexperimentalstructuralinformationandstatisticalmechanicalsimulation
_version_ 1725282081383120896

Similar Items