Computational enzymology is a rapidly maturing field that is increasingly integral to
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …

The growing momentum of several common life-style diseases such as myocardial
infarction, cardiovascular disorders, stroke, hypertension, diabetes, and atherosclerosis has …

It has been recently discovered that chemical reactions at aqueous interfaces can be orders
of magnitude faster compared to conventional bulk phase reactions, but despite its wide …

The weighted histogram analysis method (WHAM) is widely used to obtain accurate free
energies from biased molecular simulations. However, WHAM free energies can exhibit …

This article is an essay that discusses the concepts underlying the application of modern
transition state theory to reactions in enzymes. Issues covered include the potential of mean …

The role of protein dynamics in enzyme catalysis is one of the most active and controversial
areas in enzymology today. Some researchers claim that protein dynamics are at the heart …

To analyze the impact of various technical details on the results of quantum mechanical
(QM)/molecular mechanical (MM) enzyme simulations, including the QM region size …

In recent years, the temperature dependence of primary kinetic isotope effects (KIE) has
been used as indicator for the physical nature of enzyme-catalyzed H-transfer reactions. An …

We present a detailed microscopic study of the dynamics of the Michael addition reaction
leading from 6′-deoxychalcone to the corresponding flavanone. The reaction dynamics are …

M. Taq I is a DNA methyltransferase from Thermus aquaticus that catalyzes the transfer of a
methyl group from S-adenosyl-l-methionine to the N6 position of an adenine, a process …