摘要
近年来分子动力学模拟成为了研究膜蛋白的结构动力学性质的新方法,粗粒化动力学模拟克服了传统全原子动力学模拟遇到的困难,其通过适当的简化全原子模型,降低了模拟的计算量,减少了体系的自由度,提高了计算效率。可以用来研究更长时间跨度和更大体积的膜蛋白体系,更深层次地了解膜蛋白的相互作用过程。
Recent years, molecular dynamics simulation has provided a new way to study the conformational dynamics of membrane proteins. The emerging coarse-grained method, which simplifies the molecular model, can overcome several bottlenecks in traditional atomistic molecular dynamic simulations and make it possible for simulations of the membrane protein of longer time scales and larger systems.
基金
高等学校博士学科点专项科研基金新教师基金资助项目(20090010120015)
关键词
膜蛋白
分子动力学模拟
粗粒化
membrane protein
molecular dynamic simulation
coarse-grained
