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

The pharmaceutical industry, driven by an increasing need to deliver new and more effective
medicines to patients, is increasingly turning to the use of engineered biocatalysts for both …

Enzyme engineering plays a central role in developing efficient biocatalysts for
biotechnology, biomedicine, and life sciences. Apart from classical rational design and …

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 …

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 …

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 …

Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific
functions. Theoretical models of them, which aim at describing, understanding, and …

Competitive sustainable production in industry demands new and better biocatalysts,
optimized bioprocesses and cost-effective product recovery. Our review sheds light on the …

The recent success of AlphaFold2 (AF2) and other deep learning (DL) tools in accurately
predicting the folded three-dimensional (3D) structure of proteins and enzymes has …