The ability to design efficient enzymes from scratch would have a profound effect on
chemistry, biotechnology and medicine. Rapid progress in protein engineering over the past …

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

Natural proteins are highly optimized for function but are often difficult to produce at a scale
suitable for biotechnological applications due to poor expression in heterologous systems …

Dynamics and conformational sampling are essential for linking protein structure to
biological function. While challenging to probe experimentally, computer simulations are …

Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

The design and improvement of enzymes based on physical principles remain challenging.
Here we demonstrate that the principle of electrostatic catalysis can be leveraged to …

A protein backbone structure is designable if a substantial number of amino acid sequences
exist that autonomously fold into it,. It has been suggested that the designability of …

Synthetic chemistry has traditionally relied on reactions between reactants of high chemical
potential and transformations that proceed energetically downhill to either a global or local …

Much of our current understanding of how small-molecule ligands interact with proteins
stems from X-ray crystal structures determined at cryogenic (cryo) temperature. For proteins …

Understanding the mechanisms and kinetics of enzymatic reactions is essential for studies
of life science and for bioengineering. Here the different reaction states in the catalytic cycle …