Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A β-lactamase with benzylpenicillin

Journal of the American Chemical Society

Volumn 127, Issue 12, 2005, Pages 4454-4465

  Hermann, Johannes C ^a,c   Hensen, Christian ^a   Ridder, Lars ^b,c   Mulholland, Adrian J ^c   Höltje, Hans Dieter ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b NV ORGANON   (Netherlands)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; BACTERIA; DECOMPOSITION; MEDICAL APPLICATIONS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY; REACTION KINETICS;

Β-LACTAM ANTIBIOTICS; BACTERIAL ANTIBIOTIC RESISTANCE; ENZYMATIC REACTIONS; REACTION ENERGIES;

ANTIBIOTICS;

BETA LACTAMASE; PENICILLIN G;

ACYLATION; ANTIBIOTIC RESISTANCE; ARTICLE; CATALYSIS; DECOMPOSITION; DRUG MECHANISM; ENZYME INHIBITION; ENZYME MECHANISM; ENZYME STABILITY; GENE TARGETING; MODEL; MOLECULAR INTERACTION; MOLECULAR MECHANICS; QUANTUM MECHANICS; REACTION ANALYSIS; STRUCTURE ANALYSIS;

ACYLATION; ANTI-BACTERIAL AGENTS; BETA-LACTAMASES; BINDING SITES; MODELS, MOLECULAR; PENICILLIN G; PENICILLIN RESISTANCE; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 16244412269     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja044210d     Document Type: Article

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