title: Nonequilibrium molecular dynamics calculation of the conductance of the KcsA potassium ion channel.
abstract: We have developed an efficient method for the atomistic determination of the conductance of a biological ion channel model by applying an external field to the conducting ions only. The underlying theory is discussed and demonstrated in a simple test system consisting of two ions in a box of water. Finally, the theory is applied to the experimentally determined structure of the KcsA potassium channel from which a conductance in reasonable agreement with the experimental result is predicted.
authors.affiliation: Physics Department, University of Guelph, Guelph, Ontario, Canada, N1G 2W1.
authors.forename: Hendrick W
authors.initials: HW
authors.lastname: de Haan
authors.forename: Igor S
authors.initials: IS
authors.lastname: Tolokh
authors.forename: C G
authors.initials: CG
authors.lastname: Gray
authors.forename: Saul
authors.initials: S
authors.lastname: Goldman
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry* / Q000502:physiology; D002414:Cations, Monovalent; D003198:Computer Simulation; D015640:Ion Channel Gating; D008958:Models, Molecular; D011188:Potassium / Q000502:physiology*; D015221:Potassium Channels / Q000737:chemistry* / Q000502:physiology; D021122:Protein Subunits / Q000737:chemistry / Q000502:physiology; D014867:Water / Q000737:chemistry*
chemical_list: D001426:Bacterial Proteins; D002414:Cations, Monovalent; D015221:Potassium Channels; D021122:Protein Subunits; C107790:prokaryotic potassium channel; D014867:Water; D011188:Potassium