title: Molecular dynamics study of the LS3 voltage-gated ion channel.
abstract: Molecular dynamics calculations have been carried out on a model of the LS3 synthetic ion channel in a membrane mimetic environment. In the absence of an external electrostatic field, the LS3 channel, which consists of a bundle of six alpha-helices with sequence Ac-(LSSLLSL)3-CONH2, exhibits large structural fluctuations. However, in the presence of the field, the bundle adopts a well defined coiled-coil structure with an inner pore of water. The observed structural changes induced by the applied field are consistent with the proposed gating mechanism of the ion channel.
authors.affiliation: Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia 19104-6323, USA.
authors.forename: Q
authors.initials: Q
authors.lastname: Zhong
authors.forename: P B
authors.initials: PB
authors.lastname: Moore
authors.forename: D M
authors.initials: DM
authors.lastname: Newns
authors.forename: M L
authors.initials: ML
authors.lastname: Klein
mesh_terms: D003198:Computer Simulation; D015640:Ion Channel Gating / Q000502:physiology; D007473:Ion Channels / Q000737:chemistry*; D008958:Models, Molecular; D009842:Oligopeptides / Q000737:chemistry; D011487:Protein Conformation; D017433:Protein Structure, Secondary
chemical_list: D007473:Ion Channels; D009842:Oligopeptides