Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics

The different steps of the dehalogenation reaction carried out by LinB on three different substrates have been characterized using a combination of quantum mechanical calculations and molecular dynamics simulations. This has allowed us to obtain information in atomic detail about each step of the re...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2007-10, Vol.26 (3), p.643-651
Hauptverfasser:	Negri, Ana, Marco, Esther, Damborsky, Jiri, Gago, Federico
Format:	Artikel
Sprache:	eng
Schlagworte:	Bacterial Proteins - chemistry Catalysis Computer Simulation Dehalogenases Enzyme mechanism Halogenation Hydrolases - chemistry Hydrolysis Models, Molecular Molecular dynamics Molecular graphics Normal mode analysis Protein Conformation Quantum mechanics
Online-Zugang:	Volltext
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