Ab initio QM/MM modelling of acetyl-CoA deprotonation in the enzyme citrate synthase

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 3, 2007, Pages 676-690

  van der Kamp, Marc W ^a   Perruccio, Francesca ^a,b   Mulholland, Adrian J ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

Author keywords

Citrate synthase; Enolate intermediate; Enzyme catalysis; Low barrier hydrogen bond; Proton transfer; QM MM

Indexed keywords

CHEMICAL BONDS; DEPROTONATION; ENZYMES; HYDROLYSIS; REACTION KINETICS; SULFUR COMPOUNDS;

CITRATE SYNTHASE; ENOLATE INTERMEDIATE; ENZYME CATALYSIS; LOW BARRIER HYDROGEN BOND;

QUANTUM THEORY;

ACETYL COENZYME A; ASPARTIC ACID; CARBONYL DERIVATIVE; CITRATE SYNTHASE; HISTONE; IMIDAZOLE; OXALOACETIC ACID; OXYGEN; THIOESTER;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; ENZYME MECHANISM; HYDROGEN BOND; HYDROLYSIS; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS;

ACETYL COENZYME A; CATALYSIS; CITRATE (SI)-SYNTHASE; HYDROGEN BONDING; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS;

EID: 34848908954     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2007.04.002     Document Type: Article

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