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

Many enzymes catalyse reactions that have an oestrogen as a substrate and/or a product.
The reactions catalysed include aromatisation, oxidation, reduction, sulfonation …

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 …

Conspectus Natural metalloenzymes are often the most proficient catalysts in terms of their
activity, selectivity, and ability to operate at mild conditions. However, metalloenzymes are …

Although QM/MM calculations are the primary current tool for modeling enzymatic reactions,
the reliability of such calculations can be limited by the size of the QM region. Thus, we …

Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in
enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over …

While QM/MM studies of enzymatic reactions are widely used in computational chemistry,
the results of such studies are subject to numerous sources of uncertainty, and the effect of …

The dynamic behavior of proteins is important for an understanding of their function and
folding. We have performed molecular dynamics simulations of the native state and …

Catechol O-methyltransferase (COMT) is the enzyme responsible for the O-methylation of
endogenous neurotransmitters and of xenobiotic substances and hormones incorporating …

Electronic structure calculations on enzymes require hundreds of atoms to obtain converged
results, but fragment-based approximations offer a cost-effective solution. We present …