Dihydropyrimidinase (DHPase) is a key enzyme in the pyrimidine pathway, the catabolic
route for synthesis of β-amino acids. It catalyses the reversible conversion of 5, 6 …

Low molecular weight (LMW) thiols in higher plants are a group of sulfur-rich nonprotein
compounds and play primary and multiple roles in cellular redox homeostasis, enzyme …

Thiohemiacetals are key intermediates in the active sites of many enzymes catalyzing a
variety of reactions. In the case of Pseudomonas mevalonii 3-hydroxy-3-methylglutaryl …

We have examined how the self-interaction error in density-functional theory (DFT)
calculations affects energies calculated on large systems (600–1000 atoms) involving …

Despite many studies during the latest two decades, the reason for the unusual
stereospecificity of glyoxalase I (GlxI) is still unknown. This metalloenzyme converts both …

Glyoxalase I (GlxI) is a member of the glyoxalase system, which is important in cell
detoxification and converts hemithioacetals of methylglyoxal (a cytotoxic byproduct of sugar …

Glyoxalase I (GlxI) is an important enzyme that catalyzes the detoxification of methylglyoxal
(MG) with the help of glutathione (H-SG). It is currently unclear whether MG and H-SG are …

We have performed quantum mechanics (QM), molecular mechanics (MM) and hybrid
QM/MM calculations to study the stereospecific proton exchange of glutathiohydroxyacetone …

Quantum mechanical (QM) cluster approach is a useful and convenient tool to study
mechanisms of enzymatic reactions. Our investigation is to propose a proper QM-cluster that …

HMG-CoA reductases are four electron oxidoreductases that process three different
substrates in the same active site. The computational studies performed using theozyme …