Inactivation mechanism of glycerol dehydration by diol dehydratase from combined quantum mechanical/molecular mechanical calculations

Biochemistry

Volumn 51, Issue 45, 2012, Pages 9202-9210

  Doitomi, Kazuki ^a   Kamachi, Takashi ^a   Toraya, Tetsuo ^b   Yoshizawa, Kazunari ^a  

^a KYUSHU UNIVERSITY   (Japan)

^b OKAYAMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; ACTIVE SITE; BINDING CONFORMATIONS; CHIRAL COMPOUNDS; DEHYDRATION REACTIONS; HYDROGEN BONDING INTERACTIONS; HYDROGEN TRANSFER; INACTIVATION MECHANISMS; OH GROUP; PROCHIRAL CARBON ATOM; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; SUBSTRATE-BINDING;

BINDING ENERGY; DEHYDRATION; GLYCEROL; HYDROGEN; HYDROGEN BONDS; MOLECULAR MODELING;

CONFORMATIONS;

GLYCEROL; HYDROGEN; HYDROLYASE;

ARTICLE; CALCULATION; ENZYME ACTIVE SITE; ENZYME BINDING; ENZYME CONFORMATION; ENZYME INACTIVATION; HYDROGEN BOND; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS;

GLYCEROL; HYDROGEN; MODELS, MOLECULAR; PROPANEDIOL DEHYDRATASE; PROTEIN CONFORMATION; QUANTUM THEORY;

EID: 84869015436     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi300488u     Document Type: Article

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