An overview of the application of Fourier transform infrared spectroscopy for the analysis of
the structure of proteins and protein–ligand recognition is given. The principle of the …

We have used x-ray crystallography to determine the structures of sperm whale myoglobin
(Mb) in four different ligation states (unligated, ferric aquomet, oxygenated, and …

We have performed density functional theory (DFT) calculations of iron− porphyrin (FeP) and
its complexes with O2, CO, NO, and imidazole (Im). Our fully optimized structures agree well …

Knowledge of the interactions involving charged, polar and polarizable groups in proteins is
fundamental, not only because they are important determinants for gaining insight into …

The distal histidine residue, His64 (E7), and the proximal histidine residue, His93 (F8), in
myoglobin (Mb) are important for the function of the protein. For example, the increase in the …

The relative orientations of carbon monoxide (CO) bound to and photodissociated from
myoglobin in solution have been determined with time-resolved infrared polarization …

The potential energy surfaces (PESs) and associated energy barriers that characterize the
spin-forbidden recombination reactions of the gas-phase ferrous deoxy− heme group with …

Resonance Raman spectra have been recorded for the ferrous heme of soluble guanylate
cyclase (sGC), the only receptor known thus far for⊙ NO. On the basis of the frequencies of …

Analytical second derivatives for combined QM/MM calculations have been formulated and
implemented in the CHARMM program interfaced with the ab initio quantum mechanical …

The nitrophorins comprise an unusual family of proteins that use ferric (Fe (III)) heme to
transport highly reactive nitric oxide (NO) from the salivary gland of a blood sucking bug to …