New methodology for the evaluation of electronic effects in selective ion binding to membrane proteins

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This project is aimed towards better description of the molecular mechanism, which governs an ion binding to membrane proteins. Selective transport of potassium or sodium ions across cellular membranes is a key component for the normal cell functioning. Theoretical simulations will help to elucidate role of electronic effects and pin-point key determinants of selective ion transport. The projects will lead to understanding of mechanisms of how membrane proteins select ions for their functional activity, role of fine corrections to biophysical models, and help to develop tools for studies of ion dynamics in biological and synthetic pores.