On the active site of mononuclear B1 metallo β-lactamases: A computational study

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 4, 2012, Pages 425-435

  Sgrignani, Jacopo ^a,b   Magistrato, Alessandra ^b   Peraro, Matteo Dal ^c   Vila, Alejandro J ^d   Carloni, Paolo ^e,f   Pierattelli, Roberta ^a  

^a UNIVERSITY OF FLORENCE   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c Laboratory of Computational Systems Biology Institute of Bioengineering School of Life Sciences   (Switzerland)

^d UNIVERSIDAD NACIONAL DE ROSARIO   (Argentina)

^e German Research School for Simulation Sciences   (Germany)

^f FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

Carbapenems; Cephalosporins; Drug binding; Metallo lactamases; Molecular dynamics

Indexed keywords

AMINO ACIDS; ANTIBIOTICS; BACILLUS CEREUS; BACTERIOLOGY; CRYSTAL STRUCTURE; ENZYMES; IONS; METALS; MOLECULES; SOLUTIONS; SPECTROSCOPIC ANALYSIS; X RAY CRYSTALLOGRAPHY; ZINC COMPOUNDS;

ACTIVE SITE; BACTERIAL ENZYMES; BENEFICIAL EFFECTS; CARBAPENEMS; CEPHALOSPORIN; COMPUTATIONAL STUDIES; DRUG BINDING; METALLO-Β-LACTAMASE; STRUCTURAL MODELING; Β-LACTAM ANTIBIOTICS;

MOLECULAR DYNAMICS;

CEFALEXIN; IMIPENEM; METALLO BETA LACTAMASE; ZINC ION;

ARTICLE; BACILLUS CEREUS; CRYSTAL STRUCTURE; DRUG BINDING SITE; DRUG DESIGN; ENZYME ACTIVE SITE; ENZYME ANALYSIS; ENZYME STRUCTURE; EXPERIMENTAL STUDY; HYDROGEN BOND; MATHEMATICAL COMPUTING; METAL BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SERRATIA; SERRATIA FONTICOLA; STRUCTURE ACTIVITY RELATION; THEORETICAL STUDY; X RAY CRYSTALLOGRAPHY;

EID: 84863097875     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9571-0     Document Type: Article

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