Kinetic characterization of fragment binding in AmpC β-lactamase by high-throughput molecular simulations

Journal of Chemical Information and Modeling

Volumn 54, Issue 2, 2014, Pages 362-366

  Bisignano, P ^a   Doerr, S ^d   Harvey, M J ^b   Favia, A D ^a,e   Cavalli, A ^a,c   De Fabritiis, G ^d  

^a ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^b Barcelona Biomedical Research Park   (Spain)

^c UNIVERSITY OF BOLOGNA   (Italy)

^d UNIVERSITAT POMPEU FABRA   (Spain)

^e ELI LILLY AND COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR STRUCTURE;

BINDING COMPLEXES; DRUG DESIGN; DRUG DISCOVERY; HIGH THROUGHPUT; KINETIC CHARACTERIZATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; SMALL MOLECULES;

MOLECULAR DYNAMICS;

AMPC BETA LACTAMASES; AMPC BETA-LACTAMASES; BACTERIAL PROTEIN; BETA LACTAMASE; THIOPHENE DERIVATIVE;

CHEMISTRY; DRUG SCREENING; ENZYMOLOGY; ESCHERICHIA COLI; HIGH THROUGHPUT SCREENING; KINETICS; LETTER; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

BACTERIAL PROTEINS; BETA-LACTAMASES; DRUG EVALUATION, PRECLINICAL; ESCHERICHIA COLI; HIGH-THROUGHPUT SCREENING ASSAYS; KINETICS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; SMALL MOLECULE LIBRARIES; THERMODYNAMICS; THIOPHENES;

EID: 84894647175     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4006063     Document Type: Article

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