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Keywords:

  • biocatalysis;
  • enantioselectivity;
  • enzymes;
  • quantum chemistry;
  • transition states
Thumbnail image of graphical abstract

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.