Docking and Molecular Dynamics Study of the Carbohydrate Binding Module from Trichoderma reesei Cel7A on the Surfaces of the Cellulose Ⅲ_(1) Crystal

作     者：Toshifumi Yui Takuya Uto 

作者机构：Faculty of EngineeringUniversity of MiyazakiMiyazaki889-2192Japan Organization for Promotion of Tenure TrackUniversity of MiyazakiMiyazaki889-2192Japan 

出 版 物：《Journal of Renewable Materials》 (可再生材料杂志（英文）)

年 卷 期：2020年第8卷第8期

页      面：863-878页

核心收录：

学科分类：0830[工学-环境科学与工程（可授工学、理学、农学学位）] 0401[教育学-教育学] 04[教育学] 0706[理学-大气科学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by JSPS KAKENHI Grant Number 17K00409 

主　　题：Carbohydrate binding module Cel7A celluloseⅢ_(1) docking analysis 

摘      要：We report the systematic survey of the binding free energies at the interface between a carbohydrate binding module(CBM)of Cel7A and the celluloseⅢ_(1)crystal model using grid docking searches and molecular dynamics *** two hydrophobic crystal surfaces were involved in the distinct energy minima of the binding free *** complex models,each with the CBM at the minimum energy position,stably formed in the solution *** binding free energies of the celluloseⅢ_(1)complex models,based on both static and dynamics states,were comparable to those of the native cellulose complex ***,the celluloseⅢ_(1)crystal had a larger binding surface,which is compatible with the observed high enzymatic activity of Cel7A for the celluloseⅢ_(1)substrate.