Dynamical aspects of TEM-1 β-Lactamase probed by molecular dynamics

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 5, 2005, Pages 329-340

  Roccatano, Danilo ^a,c   Sbardella, Gianluca ^b   Aschi, Massimiliano ^a   Amicosante, Gianfranco ^a   Bossa, Cecilia ^b   Di Nola, Alfredo ^b   Mazza, Fernando ^a  

^a UNIVERSITY OF L'AQUILA   (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

Domain motion; H bonding networks; Molecular Dynamics; TEM 1 lactamase; Water bridges; loop

Indexed keywords

CONFORMATIONS; CRYSTAL STRUCTURE; MOLECULES; PROTON TRANSFER; REACTION KINETICS;

ACTIVE SITE; DOMAIN MOTIONS; DYNAMICS SIMULATION; EQUILIBRIUM CONFORMATION; H-BONDING NETWORKS; TEM-1 Β-LACTAMASE; WATER BRIDGES; WATER MOLECULE; Β-LACTAMASE; Ω-LOOP;

MOLECULAR DYNAMICS;

ASPARTIC ACID; BETA LACTAMASE; ENZYME; PROTEIN; WATER;

ARTICLE; COMPUTER SIMULATION; CONFORMATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; ENZYME ACTIVE SITE; HYDROGEN BOND; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTON TRANSPORT;

EID: 26644435522     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-7003-0     Document Type: Article

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