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

这个项目的目的是更好地描述控制离子与膜蛋白结合的分子机制。钾离子或钠离子的选择性跨细胞膜运输是细胞正常运作的关键组成部分。理论模拟将有助于阐明电子效应的作用和选择离子输运的针点关键决定因素。这些项目将有助于理解膜蛋白如何为其功能活性选择离子的机制，对生物物理模型的精细修正的作用，并有助于开发研究生物和合成毛孔中离子动力学的工具。

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.