Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: A quantum mechanical/molecular mechanical study

Cellulose

Volumn 21, Issue 2, 2014, Pages 937-949

  Lian, Peng ^a   Guo, Hao Bo ^b,c   Smith, Jeremy C ^b,c   Wei, Dong Qing ^a   Guo, Hong ^b,c  

^a Shanghai Jiao Tong University   (China)

^b UNIVERSITY OF TENNESSEE   (United States)

^c OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Catalytic mechanism; Cellulase; Molecular dynamics (MD); Quantum mechanical molecular mechanical (QM MM)

Indexed keywords

CELLULOSIC ETHANOL; ESTERIFICATION; FREE ENERGY; GLYCOSYLATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; REACTION KINETICS;

CATALYTIC MECHANISMS; CELLULASE; ENZYME-CATALYZED REACTIONS; FREE ENERGY SIMULATIONS; INCREASING TEMPERATURES; POTENTIAL OF MEAN FORCE; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL STUDIES;

CATALYSIS;

EID: 84897055208     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-013-0011-7     Document Type: Article

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