洗涤用蛋白酶PB92的分子动力学模拟  

Molecular dynamics simulation of protease PB92 for washing before and after substrate binding

作　　者：郭雨飞 张剑[1] 于文 GUO Yu-fei;ZHANG Jian;YU Wen(College of Chemistry and Chemical Engineering,Shanxi University,Taiyuan,Shanxi 030006,China;Shanghai Kaimi Technology Co.,Ltd.,Shanghai 201808,China)

机构地区：[1]山西大学化学化工学院,山西太原030006 [2]上海开米科技有限公司,上海201808

出　　处：《日用化学工业》2021年第4期299-305,共7页China Surfactant Detergent & Cosmetics

摘　　要：以蛋白酶PB92结构为基础,分别对无底物结合和有底物结合的蛋白酶PB92进行了分子动力学(MD)模拟来研究其动力学特性,研究得到了有、无底物结合的蛋白酶PB92的结构性质,并进行了比较,进而评估与底物结合后蛋白酶PB92在结构性特征以及稳定性上发生的一系列变化。实验结果表明,在动力学模拟过程中,有底物结合的蛋白酶PB92的构象比无底物结合的蛋白酶PB92的构象更加致密稳定,表现出符合“诱导契合”反应的模式。对未来更适用于洗涤用品工业的蛋白酶性能和结构的开发提供理论基础和指引。Based on the structure of protease PB92,molecular dynamics(MD)simulations were performed on protease PB92 without substrate binding and with substrate binding to study its dynamic characteristics,and the structure of protease PB92 with or without substrate binding was obtained.Properties and comparisons were made to evaluate a series of changes in the structural characteristics and stability of protease PB92 after binding to the substrate.The experimental results show that during the kinetic simulation process,the conformation of protease PB92 with substrate binding is more compact and stable than the conformation of protease PB92 without substrate binding,showing a pattern that conforms to the“induced fit”reaction.The article provides a theoretical basis and guidance for the development of protease properties and structures that are more suitable for the detergent industry in the future.

关 键 词：蛋白酶PB92 分子动力学模拟 Root Mean Square Deviation(RMSD) 

分 类 号：TQ423[化学工程]