Molecular dynamics simulations demonstrate that an external electrostatic field induces structural changes in the LS3 synthetic ion channel consistent with its proposed gating mechanism.
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Supports LS3 gating mechanism in simulations; hypothesis-generating for electrostatic modulation of ion channels, pending in vivo validation.
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.
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Zhong et al. (1998) studied this question.
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