Premium
Quantum Chemistry as a Tool in Asymmetric Biocatalysis: Limonene Epoxide Hydrolase Test Case
Author(s) -
Lind Maria E. S.,
Himo Fahmi
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201300594
Subject(s) - biocatalysis , epoxide hydrolase , limonene , quantum chemistry , chemistry , epoxide , green chemistry , organic chemistry , stereochemistry , computational chemistry , enzyme , reaction mechanism , catalysis , chromatography , essential oil , microsome
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.