Walter M. F. Fabian

TL;DR: In this paper, the conformational features of 4-aryl-dihydropyrimidine calcium channel modulators were investigated by computational and X-ray crystallographic studies, and the geometries of dihydropyrimidines 8−11 were fully optimized using ab initio (HF/3-21G) and semi-empirical (AM1, AM1/MM, PM3, PM 3/MM) methods, and rotational barriers for important functional groups determined.

TL;DR: Quasi-irreversible oxidation of sec-alcohols was achieved via biocatalytic hydrogen transfer reactions using alcohol dehydrogenases employing selected ketones as hydrogen acceptors, which can only be reduced but not oxidized.

TL;DR: In this paper, the authors used the semi-empirical AM1 (Austin model 1) method to calculate rotational barriers in conjugated molecules, and found that rotational barrier trends are quite well predicted.

TL;DR: A biocatalytic redox-neutral reaction cascade was designed for the deracemisation of racemic mandelic acid to yield optically pure L -phenylglycine employing three enzymes, ensuring in theory 100% of the starting material can be transformed.

TL;DR: Density functional and ab initio calculations on the ring closure reactions of (E)- and Z-iminodiazomethane, and the NBO analysis is used to interpret the electronic structures of the respective transition states in terms of their pericyclic monorotatory or pseudopericyclics nonrotatory nature.