摘要
蛋白酶是一种高效的工业酶制剂,能把蛋白质和多肽催化水解为氨基酸。酶催化底物是一个动态的过程,涉及一系列的构象变化和相互作用,传统的实验手段无法获取它们的分子运动特征和动力学细节信息。分子动力学模拟能够从微观尺度上揭示生物大分子的运动信息,因此广泛地应用到蛋白酶的研究工作中。概述了分子动力学模拟在蛋白酶研究中的应用进展,通过分析氢键数、回转半径、溶剂可及表面积、均方根波动和均方根偏差等参数揭示了蛋白酶的结构与动态行为,为深入理解其分子机制提供了有力支持。
Protease is an efficient industrial enzyme preparation that can catalyze the hydrolysis of proteins and polypeptides into amino acids.Enzyme-catalyzed substrate is a dynamic process involving a series of conformational changes and interactions,and traditional experimental methods cannot obtain their molecular motion characteristics and dynamic details.Molecular dynamics simulation can reveal the motion information of biological macromolecules from the microscale,so it is widely applied to the research of protease.In this review,we summarized the application progress of molecular dynamics simulation in protease research,and revealed the structure and dynamic behavior of proteases by analyzing parameters such as hydrogen bond number,radius of rotation,solvent accessible surface area,root mean square fluctuation and root mean square deviation,which provided strong support for in-depth understanding of its molecular mechanism.
作者
刘岩
杨媛
张剑
LIU Yan;YANG Yuan;ZHANG Jian(College of Chemistry and Chemical Engineering,Shanxi University,Taiyuan,Shanxi,030001,China)
出处
《中国洗涤用品工业》
CAS
2024年第8期34-41,共8页
China Cleaning Industry
基金
山西省自然科学基金面上项目(20210302123458)。
关键词
分子动力学模拟
蛋白酶
活性
稳定性
molecular dynamics simulation
protease
activity
stability
