Catalytic itinerary in 1,3-1,4-β-glucanase unraveled by QM/MM metadynamics. Charge is not yet fully developed at the oxocarbenium ion-like transition state

Journal of the American Chemical Society

Volumn 133, Issue 50, 2011, Pages 20301-20309

  Biarnés, Xevi ^a,b   Ardèvol, Albert ^a   Iglesias Fernández, Javier ^a   Planas, Antoni ^b   Rovira, Carme ^a,c  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUT QUÍMIC DE SARRIÀ   (Spain)

^c INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANOMERIC CARBON; CATALYTIC MECHANISMS; ENZYMATIC REACTION; GLUCANASE; GLYCOCONJUGATES; GLYCOSIDE HYDROLASES; GLYCOSYL-ENZYME INTERMEDIATE; GLYCOSYLATION REACTIONS; KEY ENZYMES; KINETIC STUDY; METADYNAMICS; MICHAELIS COMPLEX; OLIGOSACCHARIDE SYNTHESIS; OXOCARBENIUM; TRANSITION STATE;

BIOCATALYSTS; ENZYME ACTIVITY; PLANTS (BOTANY); QUANTUM CHEMISTRY; SUBSTRATES; SUGARS;

SYNTHESIS (CHEMICAL);

CARBOHYDRATE; ENDO 1,3(4) BETA GLUCANASE; GLYCOSIDASE;

ARTICLE; CATALYSIS; CONFORMATIONAL TRANSITION; ENZYME CONFORMATION; ENZYME MECHANISM; GLYCOSYLATION; MICHAELIS CONSTANT; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTON TRANSPORT; QUANTUM MECHANICS;

CATALYSIS; GLYCOSIDE HYDROLASES; GLYCOSYLATION; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; QUANTUM THEORY; SUBSTRATE SPECIFICITY;

EID: 83755162490     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja207113e     Document Type: Article

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