Assessment of a mechanism for reactive inhibition of carboxypeptidase a with QM/MM methods

Journal of Molecular Graphics and Modelling

Volumn 24, Issue 2, 2005, Pages 94-101

  Phoon, Lily ^a   Burton, Neil A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Carboxypeptidase A; Density functional theory; Enantiomer binding; Enzyme inhibition; N (2 Chloroethyl) N methylphenylalanine; QM MM; Reactive inhibition

Indexed keywords

ENZYMES; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; QUANTUM THEORY; REACTION KINETICS;

DEACTIVATION REACTIONS; ENZYME BINDING CONFORMATIONS; REACTIVE INHIBITORS;

ORGANIC COMPOUNDS;

CARBOXYPEPTIDASE A; ENZYME INHIBITOR; N (2 CHLOROETHYL) N METHYLPHENYLALANINE; UNCLASSIFIED DRUG; ZINC DERIVATIVE;

CATALYSIS; COMPARATIVE STUDY; CONFERENCE PAPER; CONFORMATION; ENANTIOMER; ENZYME ACTIVE SITE; ENZYME BINDING; ENZYME INACTIVATION; ENZYME INHIBITION; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; REACTIVE INHIBITION;

BINDING SITES; CARBOXYPEPTIDASES A; CATALYTIC DOMAIN; COMPUTER SIMULATION; ENZYME INHIBITORS; KINETICS; MODELS, CHEMICAL; PHENYLALANINE; PROTEIN CONFORMATION; QUANTUM THEORY; STEREOISOMERISM; ZINC;

EID: 25444455883     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.06.004     Document Type: Conference Paper

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