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Sodium Binding Sites and Permeation Mechanism in the NaChBac Channel: A Molecular Dynamics Study
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unpublished
NaChBac was the first discovered bacterial sodium voltage dependent channel, yet computational studies are still limited due to the lack of a crystal structure. In this work a poreonly construct built using the NavMs template was investigated using unbiased Molecular Dynamics and Metadynamics. The Potential of Mean Force (PMF) from the unbiased run features four minima, three of which correspond to sites IN, CEN and HFS discovered in NavAb. During the run the Selectivity Filter (SF) is
doi:10.1021/acs.jctc.6b01035.s001
fatcat:u2g6v65tb5farjhdh2te26hf3a