The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Thermochemical cycles that involve p K a, gas-phase acidities, aqueous solvation free
energies of neutral species, and gas-phase clustering free energies have been used with …

Over the years, several methods have been developed to effectively represent the chemical
behavior of solutes in solvents. The environmental effects arising due to solvation can …

As a consequence of global population growth, our modern civilization is facing many
upcoming challenges such as gradually depleting energy resources, anthropogenic climate …

In this article, we review recent theoretical work that has complemented the extensive
experimental data available for the multicopper oxidases (MCO) and led to the elucidation of …

Robert Emerson's original observation (1957) that “oxygenesis occurs even with far-red light
excitation of Photosystem I” is incompatible with the extant Kok-Joliot cycle's foundation that …

Blue copper proteins, such as azurin, show dramatic changes in Cu2+/Cu+ reduction
potential upon mutation over the full physiological range. Hence, they have important …

We used two theoretical methods to estimate reduction potentials and acidity constants in
Mn superoxide dismutase (MnSOD), namely combined quantum mechanical and molecular …

Rusticyanin from the extremophile Thiobacillus ferrooxidans is a blue copper protein with
unusually high redox potential and acid stability. We present the crystal structures of native …