Metalloenzymes are central to a wide range of essential biological activities, including
nucleic acid modification, protein degradation, and many others. The role of metalloenzymes …

Tyrosinases are copper-containing metalloenzymes involved in several processes in both
mammals, insects, bacteria, fungi and plants. Their phenol oxidation properties are …

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in
studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the …

Antibacterial resistance is a healthcare burden. Among Gram-negative bacteria,
Pseudomonas aeruginosa belongs to the first list of antibiotic-resistant “priority pathogens” …

A third-generation inhibitor of catechol O-methyltransferase (COMT), opicapone (1), has the
3-nitrocatechol scaffold as do the second-generation inhibitors such as entacapone (2) and …

Pyridones are important heteroaromatic scaffolds found in natural products and
pharmaceuticals and are, therefore, of major interest in organic synthetic chemistry. Here we …

Highlights•COMT inhibitors are valuable tools to help restore the dopamine pool in the
brain.•Clinically relevant COMT inhibitors are tight-binding nitrocatechols.•Alternative non …

Abstract Catechol-O-methyltransferase (COMT) is an enzyme responsible for the O-
methylation of biologically active catechol-based molecules. It has been associated with …

Catechol O-methyltransferase (COMT) is a SAM-and Mg2+-dependent methyltransferase
that regulates neurotransmitters through methylation. Simulations and experiments have …

We investigate unexpectedly short non-covalent distances (< 85% of the sum of van der
Waals radii) in X-ray crystal structures of proteins. We curate over 11 000 high-quality …