Understanding the function of biological macromolecules and their complexes at the
physicochemical level requires knowledge of both their structure and dynamics …

Sulfite oxidizing enzymes are essential mononuclear molybdenum (Mo) proteins involved in
sulfur metabolism of animals, plants and bacteria. There are three such enzymes presently …

Recent investigations have shed much light on the nuclear and electronic factors that control
the rates of long-range electron tunneling through molecules in aqueous and organic …

The physiological complex of yeast cytochrome c peroxidase and iso-1-cytochrome c is a
paradigm for biological electron transfer. Using paramagnetic NMR spectroscopy, we have …

The formation of protein complexes involves an encounter complex, in which proteins show
few specific interactions and assume many orientations. Recent kinetic and structural …

A biomimetic long-range electron transfer (ET) system consisting of the blue copper protein
azurin, a tunneling barrier bridge, and a gold single-crystal electrode was designed on the …

Mammalian nitric oxide synthase (NOS), a flavo-hemoprotein, tightly regulates nitric oxide
(NO) synthesis and thereby its dual biological activities as a key signaling molecule for …

Quantum mechanical analysis of electron tunneling in nine thermally fluctuating cytochrome
b562 derivatives reveals two distinct protein-mediated coupling limits. A structure-insensitive …

Recent progress in understanding the Q-cycle mechanism of the bc1 complex is reviewed.
The data strongly support a mechanism in which the Qo-site operates through a reaction in …

We have coupled hybrid quantum mechanics (density functional theory; Car–
Parrinello)/molecular mechanics molecular dynamics simulations to a grand-canonical …