Drugs that act by covalently attaching to their targets have been used to treat human
diseases for over a hundred years. However, the deliberate design of covalent drugs was …

Protein side-chain conformation is closely related to their biological functions. The side-
chain prediction is a key step in protein design, protein docking and structure optimization …

Rotamers, namely amino acid side chain conformations common to many different peptides,
can be compiled into libraries. These rotamer libraries are used in protein modeling, where …

Exploring the molecular mechanisms underlying insulin analogs is important for protein
engineering to design innovative drug proteins. Insulin aspart (IAsp) and insulin degludec …

Substrate‐promiscuous enzymes are a promising starting point for the development of
versatile biocatalysts. In this study, human cytochrome P450 3A4, known for its ability to …

Background Amino acid substitutions due to DNA nucleotide replacements are frequently
disease-causing because of affecting functionally important sites. If the substituting amino …

Reliable computational prediction of protein side chain conformations and the energetic
impact of amino acid mutations are the key aspects for the optimization of biotechnologically …

Presently, most industrial chemical production relies on catalytic processes, that represent
an economical and more environmentally friendly alternative to classic stoichiometric …

Substrate promiscuous enzymes are a promising starting point for the development of
versatile biocatalysts. In this study, human cytochrome P450 3A4, known for its ability to …

Being implicated in all aspects of life, proteins are at the center of pharmaceutical
development. Not only do they represent the most common pharmacological target, but they …