Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Aldehyde dehydrogenase 2 (ALDH2) has both dehydrogenase and esterase activity; its
dehydrogenase activity is closely related to the metabolism of aldehydes produced under …

The widely used CHARMM additive all‐atom force field includes parameters for proteins,
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …

The nematicidal activity of selected aromatic aldehydes was tested against the root knot
nematode Meloidogyne incognita. The most active aldehyde was phthalaldehyde (1) with an …

Correcting a genetic mutation that leads to a loss of function has been a challenge. One
such mutation is in aldehyde dehydrogenase 2 (ALDH2), denoted ALDH2* 2. This mutation …

Aminoaldehyde dehydrogenases (AMADHs, EC 1.2. 1.19) belong to the large aldehyde
dehydrogenase (ALDH) superfamily, namely, the ALDH9 family. They oxidize polyamine …

Biocatalytic reactions embody many features of ideal chemical transformations, including the
potential for impeccable selectivity, high catalytic efficiency, mild reaction conditions, and the …

The increasing availability of experimental and computational protein structures entices their
use for function prediction. Here we develop an automated procedure to identify enzymes …

Plant ALDH10 family members are aminoaldehyde dehydrogenases (AMADHs), which
oxidize ω-aminoaldehydes to the corresponding acids. They have been linked to polyamine …

10-Formyltetrahydrofolate dehydrogenase (FDH) catalyzes an NADP+-dependent
dehydrogenase reaction resulting in conversion of 10-formyltetrahydrofolate to …