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

本项目旨在更好地描述离子与膜蛋白结合的分子机制。钾离子或钠离子在细胞膜上的选择性转运是正常细胞功能的关键组成部分。理论模拟将有助于阐明电子效应的作用和定点关键决定因素的选择性离子传输。这些项目将有助于了解膜蛋白如何选择离子的功能活性机制，精细校正对生物物理模型的作用，并有助于开发生物和合成孔隙中离子动力学研究的工具。

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.