By providing atomic-level information on nanosecond to microsecond time scales and beyond, molecular dynamics simulations are a useful tool to investigate the structure and function of ion channels embedded in lipid bilayers. I will present recent and ongoing simulation studies of ion permeation, selectivity, and gating in the Cl<sup>-</sup> channel cystic fibrosis transmembrane regulator (CFTR) and in voltage-gated Na<sup>+</sup> channels.

Molecular mechanisms of ion permeation, selectivity, and gating in biological ion channels

ACS Spring 2022

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