Carbohydrate-active enzymes such as glycoside hydrolases (GHs) and glycosyltransferases
(GTs) are of growing importance as drug targets. The development of efficient competitive …

Catalases are ubiquitous enzymes that prevent cell oxidative damage by degrading
hydrogen peroxide to water and oxygen (2H 2 O 2 → 2 H 2 O + O 2 ) with high efficiency. The …

Figure 1 N-glycan D-pyranosides in high-energy conformations, as deposited in the PDB (left),
and their corrected counterparts (right). Gray mesh, omit mFo–DFc density contoured at 4σ…

The enzymatic hydrolysis of the glycosidic bond is catalyzed by diverse enzymes generically
termed glycoside hydrolases (hereafter GHs) or glycosidases. The many sequence-based …

We have performed density functional theory (DFT) calculations of iron−porphyrin (FeP) and
its complexes with O 2 , CO, NO, and imidazole (Im). Our fully optimized structures agree …

Using ab initio metadynamics we have computed the conformational free energy landscape
of β-d-glucopyranose as a function of the puckering coordinates. We show that the …

AKR1B10 is a human aldo-keto reductase (AKR) found to be elevated in several cancer
types and in precancerous lesions. In vitro, AKR1B10 exhibits a much higher retinaldehyde …

Lytic polysaccharide monooxygenases (LPMOs) are promising enzymes for the conversion
of lignocellulosic biomass into biofuels and biomaterials. Classically considered oxygenases…

The influence of the distal pocket conformation on the structure and vibrations of the heme-CO
bond in carbonmonoxy myoglobin (MbCO) is investigated by means of hybrid QM/MM …

Lytic polysaccharide monooxygenases (LPMOs) are copper-dependent enzymes for the
degradation of recalcitrant polysaccharides such as chitin and cellulose. Unlike classical …