Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations

Journal of the American Chemical Society

Volumn 130, Issue 49, 2008, Pages 16721-16728

  Hu, Po ^a   Wang, Shenglong ^a   Zhang, Yingkai ^a  

^a NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CATALYTIC MECHANISMS; CATALYZED REACTIONS; CLEAVAGE REACTIONS; CONCERTED MECHANISMS; DEACETYLATION; DISPLACEMENT MECHANISMS; ENZYME REACTIONS; EPIGENETICS; EXPERIMENTAL STUDIES; FUNCTIONAL ROLES; GLYCOSIDIC BONDS; MOLECULAR DYNAMICS SIMULATIONS; OPPENHEIMER; OXOCARBENIUM IONS; TRANSITION STATES; UMBRELLA SAMPLINGS;

AMIDES; AMINO ACIDS; CATALYSTS; CELL DEATH; DISSOCIATION; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTEINS; QUANTUM CHEMISTRY; REACTION KINETICS;

DYNAMICS;

CARBENOID; ETOMIDATE; ION; LYSINE; NICOTINAMIDE; SILENT INFORMATION REGULATOR PROTEIN 2;

ARTICLE; CATALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPLEX FORMATION; DEACETYLATION; DISSOCIATION; ENZYME MECHANISM; MOLECULAR DYNAMICS; QUANTUM MECHANICS; SIMULATION;

BIOCATALYSIS; CATALYTIC DOMAIN; MODELS, MOLECULAR; NIACINAMIDE; QUANTUM THEORY; SIRTUINS;

EID: 57549110245     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja807269j     Document Type: Article

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