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 …

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

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 …

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 …

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

Due to the lack of genetically encoded probes for fluorine-19 nuclear magnetic resonance
spectroscopy (19F NMR), its utility for probing eukaryotic membrane protein dynamics is …

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 …

A survey of protein databases indicates that the majority of enzymes exist in oligomeric
forms, with about half of those found in the UniProt database being homodimeric …

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 …