基于蒙特卡洛分子动力学模拟的算法在天然产物小分子与蛋白质相互作用中的应用  

The Application of Monte Carlo Molecular Dynamics Simulation on the Interaction between Small Natural Molecules and Proteins

作　　者：曹茂启 王珏[1] 罗骏[1] 刘德见 Cao Maoqi;Wang Jue;Luo Jun;Liu Dejian(Qiannan Normal University for Nationalities,Duyun 558000;National The People’s Hospital of Qiannan,Duyun 558000,China)

机构地区：[1]黔南民族师范学院,贵州都匀558000 [2]黔南州人民医院,贵州都匀558000

出　　处：《广东化工》2019年第20期52-52,51,共2页Guangdong Chemical Industry

基　　金：黔科合LH字[2015]7705;黔教合KY字[2016]110,qnsyrc201505

摘　　要：天然产物小分子与蛋白质相互作用的研究对于天然产物的功能研究有着非常重要的意义。作为一种快速而低成本的手段,基于分子动力学模拟的方法正在受到越来越多的重视,而基于蒙特卡洛分子动力学模拟的算法是其典型的代表。本文详细的阐述了基于蒙特卡洛分子动力学模拟的算法在天然产物小分子与蛋白质相互作用中的应用。The study of the interaction between small natural molecules and proteins is very important for the function of natural products. As a kind of quick and low cost method, the molecular dynamics simulation method attracts more and more attention. The molecular dynamics simulation based on the Monte Carlo algorithm is the typical representative. This paper describes in detail the application of Monte Carlo molecular dynamics simulation algorithm in the interaction between small molecules and proteins of natural products.

关 键 词：天然产物小分子 蛋白质 蒙特卡洛分子动力学 

分 类 号：TQ[化学工程]