细胞膜作为细胞内外的选择性屏障，是生物体生命中必不可少的一部分。目前从实验方法上，对离子与细胞膜相互作用的结构解析、以及金属离子对其功能影响的高精度理解和认识都非常困难和有限，实验工作者也提出了揭示离子-细胞膜相互作用的机制可通过分子动力学模拟方法来研究，可弥补实验在时空尺度和动态学研究上的不足，然而经典力场在描述带电体系中生物分子复杂相互作用的物理化学本质方面有很大的缺陷。因此，本项目立足于已有研究基础，拟建立细胞膜磷脂中常见DPPC的全原子AMOEBA可极化分子力场，构建纯膜及混膜体系，并与增强型采样技术紧密结合，针对多种一价及二价离子与多种纯膜和混膜的结合、以及上述离子的透膜过程，系统进行离子-细胞膜相互作用的结构及微观分子机理的高精度理论研究，为离子对细胞膜的调控机理提供有力的理论支撑。

As a selective barrier inside and outside of the cell, membrane is an indispensable part of the life of the organism. At present, the structural analysis of the interaction between ions and cell membranes, and the understanding of the influence of metal ions on their functions are very difficult and limited based on experimental methods . The experimental workers decleard that molecular dynamics simulation method can make up for the shortcomings of experiments in space-time scale and dynamics research. However, the classical force field has great defects in describing the physical and chemical nature of the complex interaction of biomolecules in a charged system. Therefore, based on the existing research, this project aims to establish a full-atomic AMOEBA polarizable molecular force field of DPPC, construct a pure membrane and a mixed membrane system, and closely combine with enhanced sampling technology to study the binding modes of a variety of ions with a variety of pure and mixed membrane membranes, as well as the above-mentioned ion-permeable membrane process. This project want to do systematic high-precision theoretical studies on the structural analysis and molecular mechanism of the ion-cell membrane binding and the ion permation process, which can provide strong theoretical support for the regulation mechanism of cell membrane.