Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Mammalian cytochromes P450 are an important class of enzymes involved in the
biotransformation of many endo-and exogenous compounds. Cytochrome P450 isoforms …

Enzymes are very efficient catalysts that are essential for the functioning of living organisms.
The low efficiency of biocatalysts produced de novo relative to those that have evolved …

Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …

The active site of cytochromes P450 is situated deep inside the protein next to the heme
cofactor. Consequently, enzyme specificity and kinetics can be influenced by how substrates …

Cytochrome P450 2D6 is a heme-containing enzyme that is responsible for the metabolism
of at least 20% of known drugs. Substrates of 2D6 typically contain a basic nitrogen and a …

Engineering enzymes to degrade anthropogenic compounds efficiently is challenging. We
obtained Rhodococcus rhodochrous haloalkane dehalogenase mutants with up to 32-fold …

In enzymes, the active site is the location where incoming substrates are chemically
converted to products. In some enzymes, this site is deeply buried within the core of the …

The dissociation of ligands from proteins and other biomacromolecules occurs over a wide
range of timescales. For most pharmaceutically relevant inhibitors, these timescales are far …

To date, the crystal structures of at least 12 human CYPs (1A2, 2A6, 2A13, 2C8, 2C9, 2D6,
2E1, 2R1, 3A4, 7A1, 8A1, and 46A1) have been determined. CYP2D6 accounts for only a …