Computational strategies for the design of new enzymatic functions.

Swiderek, K; Tuñón, I; Moliner, V; Bertran, J

Swiderek, K; Tuñón, I; Moliner, V; Bertran, J.

Affiliation

Swiderek K; Departament de Química Física, Universitat de València, 46100 Burjasot, Spain; Institute of Applied Radiation Chemistry, Lodz University of Technology, 90-924 Lodz, Poland.
Tuñón I; Departament de Química Física, Universitat de València, 46100 Burjasot, Spain.
Moliner V; Departament de Química Física i Analítica, Universitat Jaume I, 12071 Castellón, Spain.
Bertran J; Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain. Electronic address: bertran@klingon.uab.es.

Arch Biochem Biophys ; 582: 68-79, 2015 Sep 15.

Article in En | MEDLINE | ID: mdl-25797438

Subject(s)

Computer-Aided Design; Drug Design; Enzymes/metabolism; Enzymes/chemistry; Metalloproteins/chemistry; Metalloproteins/metabolism; Molecular Dynamics Simulation

Key words

De novo design; DielsAlder; Kemp elimination; Molecular dynamics; Protein design; QM/MM; Retro-Aldolase

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Drug Design / Computer-Aided Design / Enzymes Language: En Journal: Arch Biochem Biophys Year: 2015 Document type: Article Affiliation country: Poland Country of publication: United States

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