Application of Molecular Dynamics Simulation Methods in Protease Research
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.
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