Conduction and Selectivity in Na+ Channels Analyzed by Bias-Exchange Metadynamics Simulations

Bacterial Na+ channels have been the subjects of numerous computational studies since the first experimental structure of a Na+ selective channel was solved in 2011. Molecular Dynamics simulations revealed the presence of 2 binding sites for Na+ ions, respectively at the intracellular and extracellular entrance of the selectivity filter, separated by low energy barriers. While there is a general agreement about these features, there are also...