蛋白质折叠的非格子模型

Off-lattice Model for Protein Folding

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摘要用粒子群算法对蛋白质的简化模型进行研究,体系中各原子间的相互作用由一物理势表示.通过全局优化体系的势函数得到蛋白质的结构数据,与实验测得的结构数据之间的均方根偏差RMSD为6.12.记录了能量最小值及回转半径随程序运行步骤的变化以及RMSD值与最低能量值的分布关系,这些结果反映了蛋白质折叠的一些基本特征. A simplified off-lattice model of protein is studied with a PSO algorithm. Interaction between atoms is represented by a physicalbased potential. The protein＇s RMSD value between computed and experimental structures is 6.12A in optimizing the potential in global space. The protein total energy and radius of gyration at PSO steps and the relation between minimum energy and corresponding RMSD value are investigated. It shows basic characteristics of protein folding.

作者谭晓超何红波李义兵

机构地区中南大学物理科学与技术学院

出处《计算物理》 EI CSCD 北大核心 2007年第2期234-238,共5页 Chinese Journal of Computational Physics

基金国家自然科学基金(批准号:60371046)资助项目

关键词非格子模型 PSO算法蛋白质折叠 off-lattice model PSO algorithm protein folding

分类号 Q615 [生物学—生物物理学]

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