Molecular Dynamics of Ion Conduction through the Selectivity Filter of the Na_VAb Sodium Channel.

ABSTRACT: The determination of the atomic structures of voltage-gated bacterial sodium channels using X-ray crystallography has provided a first view of this family of membrane proteins. Molecular dynamics simulations offer one approach to clarify the underlying mechanism of permeation and selectivity in these channels. However, it appears that the intracellular gate of the pore domain is either closed or only open partially in the available X-ray structures. The lack of structure with a fully open intracellular gate poses a special challenge to computational studies aimed at simulating ion conduction. To circumvent this problem, we simulated a model of the Na_VAb channel in which the transmembrane S5 and S6 helices of the pore domain have been truncated to provide direct open access to th

SUBMITTER: Callahan KM 

PROVIDER: S-EPMC6765333 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature