Molecular dynamics simulation of the processive endocellulase Cel48F from Clostridium cellulolyticum: a novel "water-control mechanism" in enzymatic hydrolysis of cellulose.

Zhang, Hao; Zhang, Ji-long; Sun, Lu; Niu, Xiao-di; Wang, Song; Shan, Ya-ming

Zhang, Hao; Zhang, Ji-long; Sun, Lu; Niu, Xiao-di; Wang, Song; Shan, Ya-ming.

Affiliation

Zhang H; State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China.

J Mol Recognit ; 27(7): 438-47, 2014 Jul.

Article in En | MEDLINE | ID: mdl-24895276

Subject(s)

Cellulases/chemistry; Molecular Conformation; Molecular Dynamics Simulation; Water/chemistry; Binding Sites; Catalytic Domain; Cellobiose/metabolism; Cellulases/metabolism; Cellulose/metabolism; Clostridium cellulolyticum/enzymology; Crystallography, X-Ray; Hydrogen Bonding; Hydrolysis; Substrate Specificity

Key words

Cel48F; MD simulation; cellulase; processive hydrolysis; water-control mechanism

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Full text: 1 Database: MEDLINE Main subject: Water / Cellulases / Molecular Dynamics Simulation / Molecular Conformation Language: En Year: 2014 Type: Article

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Full text: 1 Database: MEDLINE Main subject: Water / Cellulases / Molecular Dynamics Simulation / Molecular Conformation Language: En Year: 2014 Type: Article