Enzymes are dynamic entities, and their dynamic properties are clearly linked to their
biological function. It follows that dynamics ought to play an essential role in enzyme …

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 …

HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process
of HIV-1 virus, which explains why it has been the main target for design of drugs against …

Enzyme design faces challenges related to the implementation of the basic principles that
govern the catalytic activity in natural enzymes. In this work, we revisit basic electrostatic …

Conspectus The active site of an enzyme is surrounded by a fluctuating environment of
protein and solvent conformational states, and a realistic calculation of chemical reaction …

The role of evolutionary pressure on the chemical step catalyzed by enzymes is somewhat
enigmatic, in part because chemistry is not rate-limiting for many optimized systems. Herein …

Enzyme catalysis has been studied extensively, but the role of enzyme dynamics in the
catalyzed chemical conversion is still an enigma. The enzyme dihydrofolate reductase …

The role of protein motions in promoting the chemical step of enzyme catalysed reactions
remains a subject of considerable debate. Here, a unified view of the role of protein …

We offer some thoughts on the much debated issue of dynamical effects in enzyme catalysis,
and more specifically on their potential role in the acceleration of the chemical step. Since …

Molecular dynamics calculations and bionformatic studies of dihydrofolate reductase
(DHFR) have suggested a network of coupled motions across the whole protein that is …