Computational design of a Diels-Alderase from a thermophilic esterase: The importance of dynamics

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 9, 2012, Pages 1079-1095

  Linder, Mats ^a   Johansson, Adam Johannes ^a   Olsson, Tjelvar S G ^b   Liebeschuetz, John ^b   Brinck, Tore ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

Author keywords

Computational enzyme design; DFT; Diels Alder; Molecular dynamics

Indexed keywords

ACTIVATION ENERGY; BINDING ENERGY; COMPUTATIONAL CHEMISTRY; DESIGN FOR TESTABILITY; ENZYMES; QUANTUM CHEMISTRY; QUANTUM THEORY; STRUCTURAL DESIGN; SUBSTRATES;

CARBOXYLESTERASES; COMBINATORIAL APPROACH; COMPUTATIONAL DESIGN; COMPUTATIONAL ENZYME DESIGN; DFT; DIELS-ALDER; DIELS-ALDERASE; GEOBACILLUS STEAROTHERMOPHILUS; OXYANION HOLE; THERMOPHILIC ESTERASE;

MOLECULAR DYNAMICS;

ANION; DIELS ALDERASE; ESTERASE; THERMOPHILIC ESTERASE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL MODEL; CHEMICAL PROCEDURES; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DATA MINING; DENSITY FUNCTIONAL THEORY; ENERGY; ENZYME DESIGN; ENZYME KINETICS; ENZYME SUBSTRATE; ENZYME SUBSTRATE COMPLEX; GEOBACILLUS STEAROTHERMOPHILUS; MOLECULAR DYNAMICS; MUTATION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS;

EID: 84869507791     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9601-y     Document Type: Article

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