title: Electric field-controlled water permeation coupled to ion transport through a nanopore.
abstract: We report molecular dynamics simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na(+) concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium conditions, but the strong electric field caused by the ionic concentration gradient drives water molecules in. The density and structure of water in the pore are highly field dependent. In a typical simulation run, we observe a succession of cation passages through the pore, characterized by approximately bulk mobility. These ion passages reduce the electric field, until the pore empties of water and closes to further ion transport, thus providing a possible mechanism for biological ion channel gating.
authors.affiliation: University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom. jd319@cam.ac.uk
authors.forename: J
authors.initials: J
authors.lastname: Dzubiella
authors.forename: R J
authors.initials: RJ
authors.lastname: Allen
authors.forename: J-P
authors.initials: JP
authors.lastname: Hansen
mesh_terms: D002463:Cell Membrane Permeability; D003198:Computer Simulation; D004574:Electromagnetic Fields; D015640:Ion Channel Gating / Q000502:physiology; D017136:Ion Transport / Q000502:physiology*; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D015222:Sodium Channels / Q000502:physiology; D014867:Water / Q000737:chemistry*
chemical_list: D015222:Sodium Channels; D014867:Water