The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Many flavoenzymes catalyze hydroxylation of aromatic compounds especially phenolic
compounds have been isolated and characterized. These enzymes can be classified as …

In this chapter, I discuss combined quantum mechanics (QM) and molecular mechanics
(MM; QM/MM) calculations for proteins. In QM/MM, a small but interesting part of the protein …

We have examined the effect of geometry optimization on energies calculated with the
quantum mechanical (QM) cluster, combined QM and molecular mechanics (QM/MM), and …

We report a comparison of QM-only and QM/MM approaches for the modeling of enzymatic
reactions. For this purpose, we present a QM/MM case study on the formation of vinyl …

We here suggest and test a new method to obtain stable energies in proteins for charge-
neutral reactions by running large quantum mechanical (QM) calculations on structures …

Determination of the mechanism of dioxygen activation by flavoenzymes remains one of the
most challenging problems in flavoenzymology for which the underlying theoretical basis is …

The medically important bacterial aromatic polyketide natural products typically feature a
planar, polycyclic core structure. An exception is found for the rubromycins, whose …

Aspergillus fumigatus siderophore (SidA), a member of class B flavin-dependent
monooxygenases, was selected as a model system to investigate the hydroxylation …

β-Glucosidases (EC 3.2. 1.21) can be found in all domains of living organisms, where they
play essential roles in the removal of terminal glucosyl residues from nonreducing ends of …