Designing a new diels-alderase: A combinatorial, semirational approach including dynamic optimization

Journal of Chemical Information and Modeling

Volumn 51, Issue 8, 2011, Pages 1906-1917

  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

[No Author keywords available]

Indexed keywords

CHEMISTRY;

CATALYTIC PROCESS; COMPUTATIONAL DESIGN; DESIGN STRATEGIES; DYNAMIC OPTIMIZATION; ENZYMATIC CATALYSIS; ENZYME SUBSTRATES; HOLISTIC APPROACH; TRANSITION STATE;

CHEMICAL ENGINEERING;

DRUG; LIGAND; PROTEIN;

ARTICLE; BINDING SITE; BIOCATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMBINATORIAL CHEMISTRY; COMPUTER SIMULATION; DATA MINING; DRUG DESIGN; DRUG DEVELOPMENT; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; HUMAN; KINETICS; METABOLISM; METHODOLOGY; MOLECULAR LIBRARY; MUTAGENESIS; PROTEIN BINDING; PROTEIN DATABASE; THERMODYNAMICS;

BINDING SITES; BIOCATALYSIS; CATALYTIC DOMAIN; CHEMISTRY, PHARMACEUTICAL; COMBINATORIAL CHEMISTRY TECHNIQUES; COMPUTER SIMULATION; DATA MINING; DATABASES, PROTEIN; DRUG DESIGN; DRUG DISCOVERY; HUMANS; KINETICS; LIGANDS; MODELS, MOLECULAR; MUTAGENESIS; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; PROTEINS; SMALL MOLECULE LIBRARIES; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 80052015812     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200177d     Document Type: Article

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