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Molecular dynamics study of the LS3 voltage-gated ion channel
Q Zhong1, P B Moore, D M Newns
1Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia 19104-6323, USA.
FEBS Letters
|June 2, 1998
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.