The role of protein dynamics in enzyme catalysis is a matter of intense current debate.
Enzyme-catalysed reactions that involve significant quantum tunnelling can give rise to …

We review a theory for coupled many-nonlinear oscillator systems that describes quantum
ergodicity and energy flow in molecules. The theory exploits the isomorphism between …

The most commonly used theoretical models for describing chemical kinetics are accurate in
two limits. When relaxation is fast with respect to reaction time scales, thermal transition state …

A procedure to automatically find the transition states (TSs) of a molecular system (MS) is
proposed. It has two components: high‐energy chemical dynamics simulations (CDS), and …

Very recently, we proposed an automated method for finding transition states of chemical
reactions using dynamics simulations; the method has been termed Transition State Search …

Intramolecular vibrational energy redistribution (IVR) impacts the dynamics of reactions in a
profound way. Theoretical and experimental studies are increasingly indicating that …

The generally proposed mechanism for the reaction between non-heme Fe-oxo complexes
and alkane C–H bonds involves a hydrogen atom transfer (HAT) reaction step with a radical …

The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …

Most chemical transformations (reactions or conformational changes) that are of interest to
researchers have many degrees of freedom, usually too many to visualize without reducing …

Byproducts of chemical reactions are generally thought to result from the competition
between two reaction pathways, each with its own rate-determining transition state structure …