A growing subset of metalloenzymes activates dioxygen with nonheme diiron active sites to
effect substrate oxidations that range from the hydroxylation of methane and the …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Methane monooxygenases (MMOs) are enzymes that catalyze the oxidation of methane to
methanol in methanotrophic bacteria. As potential targets for new gas-to-liquid methane …

We provide an overview of the IMPACT molecular mechanics program with an emphasis on
recent developments and a description of its current functionality. With respect to core …

The controlled oxidation of methane to methanol is a chemical transformation of great value,
particularly in the pursuit of alternative fuels, but the reaction remains underutilized …

This Perspective provides an overview of state-of-the-art ab initio quantum chemical
methodology and applications. The methods that are discussed include coupled cluster …

▪ Abstract We describe large scale ab initio quantum chemical and mixed quantum
mechanics/molecular mechanics (QM/MM) methods for studying enzymatic reactions. First …

Combined quantum mechanics/molecular mechanics (QM/MM) methods provide an
accurate and efficient energetic description of complex chemical and biological systems …

Monounsaturated fatty acids are straight-chain aliphatic monocarboxylic acids comprising a
unique carbon‑carbon double bond, also termed unsaturation. More than 50 distinct …

High-accuracy quantum chemistry has now been applied for almost 10 years to biological
problems involving transition metal active sites. The leading theoretical method is hybrid …