Realistic models of permeation in ion channels

离子通道是由细胞膜上的蛋白质形成的，为选定离子的快速和受控流动提供了途径。这种活动在神经和肌肉中产生动作电位，形成所有运动、感觉和思维过程的基础。最近对通道蛋白晶体结构的测定使得构建通道功能与其结构相关的模型成为可能，这对于理解通道的运作和寻求由通道功能失调引起的疾病的治疗是必要的。本项目旨在利用经典和量子力学方法建立基于随机和分子动力学模拟的准确离子-蛋白质-水相互作用渗透模型。

Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operation and seeking cures for diseases caused by their malfunction. This project aims to develop accurate ion-protein-water interactions for permeation models based on stochastic and molecular dynamics simulations using both classical and quantum mechanical methods.