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Angewandte Chemie - International Edition

Volumn 45, Issue 41, 2006, Pages 6856-6859

High-accuracy computation of reaction barriers in enzymes

(10) Claeyssens, Frederik a Harvey, Jeremy N a Manby, Frederick R a Mata, Ricardo A c Mulholland, Adrian J a Ranaghan, Kara E a Schütz, Martin d Thiel, Stephan b Thiel, Walter b Werner, Hans Joachim c

a UNIVERSITY OF BRISTOL (United Kingdom)

b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG (Germany)

c UNIVERSITY OF STUTTGART (Germany)

d UNIVERSITY OF REGENSBURG (Germany)

Author keywords

Ab initio calculations; Enzyme catalysis; QM MM calculations; Reaction mechanisms; Transition state theory

Indexed keywords

CATALYST ACTIVITY; ENTHALPY; REACTION KINETICS;

AB INITIO CALCULATIONS; ENZYME CATALYSIS; QM/MM CALCULATIONS; TRANSITION STATE THEORY;

ENZYME KINETICS;

4 HYDROXYBENZOATE 3 MONOOXYGENASE; 4 HYDROXYBENZOIC ACID; 4 HYDROXYBENZOIC ACID ESTER; 4-HYDROXYBENZOIC ACID; CHORISMATE MUTASE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; KINETICS; METABOLISM;

4-HYDROXYBENZOATE-3-MONOOXYGENASE; CHORISMATE MUTASE; COMPUTER SIMULATION; KINETICS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PARABENS;

EID: 33750478314 PISSN: 14337851 EISSN: None Source Type: Journal
DOI: 10.1002/anie.200602711 Document Type: Article

Times cited : (255)

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