Enzymes control chemical reactions that are key to life processes, and allow them to take
place on the time scale needed for synchronization between the relevant reaction cycles. In …

A complete understanding of enzyme catalysis requires knowledge of both transition state
features and the detailed motions of atoms that cause reactant molecules to form and …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

INTRODUCTION Enzymes greatly accelerate biochemical reactions by providing a scaffold
to bind and recognize substrate, position catalytic units, and facilitate the formation of …

Electrostatic interactions play an important role in enzyme catalysis by guiding ligand
binding and facilitating chemical reactions. These electrostatic interactions are modulated by …

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 …

DNA is constantly exposed to damaging threats coming from oxidative stress, ie, from the
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …

Molecular mobility is important for interactions of biofunctional polymers with target
molecules. Monomer structures for synthetic biofunctional polymers are usually selected …

In this review we give an overview of the field of Computational enzymology. We start by
describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel …

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 …