title: Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.
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.
authors.affiliation: Computational Biophysics, German Research School for Simulation Sciences, 52425 Jülich, Germany.
authors.forename: Justin John
authors.initials: JJ
authors.lastname: Finnerty
authors.affiliation: Computational Biophysics, German Research School for Simulation Sciences, 52425 Jülich, Germany; Simulation Lab Neuroscience-Bernstein Facility for Simulation and Database Technology, Institute for Advanced Simulation, Jülich Aachen Research Alliance, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Peyser
authors.affiliation: Computational Biophysics, German Research School for Simulation Sciences, 52425 Jülich, Germany; Computational Biomedicine, Institute for Neuroscience and Medicine (INM-9) and Institute for Advanced Simulation (IAS-5), Forschungszentrum Jülich, 52425 Jülich, Germany.
authors.forename: Paolo
authors.initials: P
authors.lastname: Carloni
mesh_terms: D015220:Calcium Channels / Q000737:chemistry / Q000378:metabolism*; D002462:Cell Membrane / Q000378:metabolism; D008958:Models, Molecular; D009010:Monte Carlo Method; D058608:Nanopores; D011487:Protein Conformation; D015222:Sodium Channels / Q000737:chemistry / Q000378:metabolism*; D013379:Substrate Specificity; D014867:Water / Q000737:chemistry
chemical_list: D015220:Calcium Channels; D015222:Sodium Channels; D014867:Water