Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …

Phosphoryl transfer plays key roles in signaling, energy transduction, protein synthesis, and
maintaining the integrity of the genetic material. On the surface, it would appear to be a …

The PROPKA method for the prediction of the pKa values of ionizable residues in proteins is
extended to include the effect of non-proteinaceous ligands on protein pKa values as well as …

Electrostatic energies provide what is perhaps the most effective tool for structure–function
correlation of biological molecules. This review considers the current state of simulations of …

Aldose reductase enzyme (ALR2) of the polyol metabolic pathway, apart from its role as
detoxifying enzyme towards toxic aldehydes, osmoregulator in the kidney and regulator of …

This review considers the advances made in using computer simulations to elucidate the
catalytic power of enzymes. It is shown that some current approaches, and in particular the …

Diabetes mellitus is a metabolic disease characterized by high blood glucose levels and
usually associated with several chronic pathologies. Aldose reductase and protein tyrosine …

Heterolytic and homolytic bond dissociation energies of the C4 H bonds in ten NADH
models (seven 1, 4‐dihydronicotinamide derivatives, two Hantzsch 1, 4‐dihydropyridine …

Elucidating how enzymes enhance the rates of the reactions that they catalyze is a major
goal of contemporary biochemistry, and it is an area in which computational and theoretical …

During chronic hyperglycaemia, elevated vascular glucose level causes increased flux
through the polyol pathway, which induces functional and morphological changes …