Biocatalysis has become an important aspect of modern organic synthesis, both in
academia and across the chemical and pharmaceutical industries. Its success has been …

Directed evolution of stereo‐, regio‐, and chemoselective enzymes constitutes a unique way
to generate biocatalysts for synthetically interesting transformations in organic chemistry and …

The detailed understanding of the binding of small molecules to proteins is the key for the
development of novel drugs or to increase the acceptance of substrates by enzymes …

Conspectus The quantum chemical cluster approach has been used for modeling enzyme
active sites and reaction mechanisms for more than two decades. In this methodology, a …

Finding faster and simpler ways to screen protein sequence space to enable the
identification of new biocatalysts for asymmetric synthesis remains both a challenge and a …

The use of biocatalysis in the pharmaceutical industry continues to expand as a result of
increased access to enzymes and the ability to engineer those enzymes to meet the …

Substantial improvements in enzyme activity demand multiple mutations at spatially
proximal positions in the active site. Such mutations, however, often exhibit unpredictable …

The strategy of rational design to engineer enzymes is to predict the potential mutants based
on the understanding of the relationships between protein structure and function, and …

Many computational enzyme design approaches have been developed in recent years that
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …

Introduction of innovative biocatalytic processes offers great promise for applications in
green chemistry. However, owing to limited catalytic performance, the enzymes harvested …