The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …

Phosphoryl transfer plays key roles in signaling, energy transduction, protein synthesis, and
maintaining the integrity of the genetic material. On the surface, it would appear to be a …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

Protein kinases are fascinating biological catalysts with a rapidly expanding knowledge
base, a growing appreciation in cell regulatory control, and an ascendant role in successful …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

A method is presented for the efficient evaluation of long-range electrostatic forces in
combined quantum mechanical and molecular mechanical (QM/MM) calculations of periodic …

Phosphate hydrolysis plays a major role in many biological processes. To fully understand
such processes, it is essential to obtain a quantitative description of the corresponding …

A new parametrization of the Langevin dipole (LD) model is developed for ab initio
calculations of chemical processes in aqueous solution. This parametrization is …

The nature of the hydrolysis of phosphate monoester dianions in solutions and in proteins is
a problem of significant current interest. The present work explores this problem by …