This Overview describes the general concepts behind the quantum chemical cluster
approach for modeling enzyme active sites and reaction mechanisms. First, the underlying …

Abstract Enzymes offering chemo-, regio-, and stereoselectivity enable the asymmetric
synthesis of high-value chiral molecules. Unfortunately, the drawback that naturally …

The computational study of enantioselective reactions is a challenging task that requires
high accuracy, as very small energy differences have to be reproduced. Quantum chemical …

BACKGROUND: Chiral epoxides and diols are important synthons for manufacturing fine
chemicals and pharmaceuticals. The epoxide hydrolases (EC 3.3. 2.-) catalyze the hydrolytic …

The full reaction mechanism of nitrile hydratase has remained elusive, despite extensive
theoretical and experimental studies. A novel reaction mechanism for nitrile hydratase is …

Silicate grains comprise a large fraction of cosmic dust, motivating a need to understand
how they form. The current body of work on silicates generally reflects the abundance of …

Human soluble epoxide hydrolase (hsEH) is involved in the hydrolysis of
epoxyeicosatrienoic acids (EETs), which have potent anti-inflammatory properties. Given …

Water molecules maintain proteins' structures, functions, stabilities and dynamics. They can
occupy certain positions or pass quickly via a protein's interior. Regardless of their …

Quantum chemical cluster models of enzyme active sites are today an important and
powerful tool in the study of various aspects of enzymatic reactivity. This methodology has …

Potato epoxide hydrolase 1 exhibits rich enantio-and regioselectivity in the hydrolysis of a
broad range of substrates. The enzyme can be engineered to increase the yield of optically …