Quantum Chemistry as a Tool in Asymmetric Biocatalysis: Limonene Epoxide Hydrolase Test Case

Cluster model: Large active‐site models (see figure) are used to investigate the selectivity of limonene epoxide hydrolase, both the wild type and mutants optimized through directed evolution. Good agreement is found between theory and the experimental data, thus demonstrating that the quantum chemi...

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Veröffentlicht in:	Angewandte Chemie International Edition 2013-04, Vol.52 (17), p.4563-4567
Hauptverfasser:	Lind, Maria E. S., Himo, Fahmi
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Asymmetry Biocatalysis Catalytic Domain Clusters Communications Cyclohexenes - chemistry enantioselectivity enzymes Epoxide Hydrolases - chemistry Evolution Models, Molecular Organic Chemistry organisk kemi Quantum chemistry Quantum Theory Selectivity Stereoisomerism Terpenes - chemistry Thermodynamics transition states
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Zusammenfassung:	Cluster model: Large active‐site models (see figure) are used to investigate the selectivity of limonene epoxide hydrolase, both the wild type and mutants optimized through directed evolution. Good agreement is found between theory and the experimental data, thus demonstrating that the quantum chemical cluster approach can be a powerful tool in the field of asymmetric biocatalysis.
ISSN:	1433-7851 1521-3773 1521-3773
DOI:	10.1002/anie.201300594