Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

Although the ubiquitous role that long-ranged electric fields play in catalysis has been
recognized, it is seldom used as a primary design parameter in the discovery of new …

Many enzymes display non-Arrhenius behavior with curved Arrhenius plots in the absence
of denaturation. There has been significant debate about the origin of this behavior and …

Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …

Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …

Sulfur oxides emitted by the burning of fossil fuels are a major environmental hazard. Strict
legislation limits the sulfur content in fuels to ultralow levels, only achieved through harsh …

Combined quantum mechanical and molecular mechanical (QM/MM) calculations is a
popular approach to study enzymatic reactions. They are often based on a set of minimized …

There is an increasing interest in enzymes that catalyze the hydroxylation of naphthalene
under mild conditions and with minimal requirements. To address this challenge, an …

Reactive oxygen species damage DNA and result in health issues. The major damage
product, 8-oxo-7, 8-dihydroguanine (8oG), is repaired by human adenine DNA glycosylase …

Experimental evidence for enzymatic mechanisms is often scarce, and in many cases
inadvertently biased by the employed methods. Thus, apparently contradictory model …