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Volumn 23, Issue 13, 2002, Pages 1281-1296

Binding of D- and L-captopril inhibitors to metallo-β-lactamase studied by polarizable molecular mechanics and quantum mechanics

(6) Antony, Jens a Gresh, Nohad b Olsen, Lars a Hemmingsen, Lars a Schofield, Christopher J c Bauer, Rogert a

a UNIVERSITY OF COPENHAGEN (Denmark)

b Laboratoire de Pharmacochimie (France)

c UNIVERSITY OF OXFORD (United Kingdom)

Author keywords

Ab initio HF and DFT computations; Inhibitor docking; Metallo lactamase; Polarizable molecular mechanics; Resistance of bacteria against antibiotics

Indexed keywords

CONTINUUM MECHANICS; ENZYME INHIBITION; ENZYMES; ZINC COMPOUNDS;

CAPTOPRIL INHIBITORS; DIASTEREOISOMERS; MERCAPTOCARBOXAMIDE INHIBITOR; MOLECULAR MECHANICS;

QUANTUM THEORY;

ASPARTIC ACID; BETA LACTAMASE; CAPTOPRIL; CYSTEINE; ENZYME INHIBITOR; HISTIDINE; SERINE; ZINC;

ALGORITHM; ARTICLE; BACTEROIDES FRAGILIS; BINDING SITE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; ELECTRICITY; ENZYMOLOGY; METABOLISM; PROTEIN CONFORMATION; STEREOISOMERISM;

ALGORITHMS; ASPARTIC ACID; BACTEROIDES FRAGILIS; BETA-LACTAMASES; BINDING SITES; CAPTOPRIL; COMPUTATIONAL BIOLOGY; CYSTEINE; ELECTROSTATICS; ENZYME INHIBITORS; HISTIDINE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; SERINE; STEREOISOMERISM; ZINC;

EID: 0036771627 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10111 Document Type: Article

Times cited : (58)

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