Presented herein is a comprehensive account of the electronic structure of corrole
derivatives. Our knowledge in this area derives from a broad range of methods, including UV …

Carbon monoxide is a useful vibrational probe of heme binding sites in proteins, because
FeCO backbonding is modulated by polar interactions with protein residues, and by …

The 6th edition of this classic comprises the most comprehensive guide to infrared and
Raman spectra of inorganic, organometallic, bioinorganic, and coordination compounds …

The two-volume Encyclopedia of Supramolecular Chemistry offers authoritative, centralized
information on a rapidly expanding interdisciplinary field. User-friendly and high-quality …

Heme oxygenase catalyzes the first step in the oxidative degradation of heme. The crystal
structure of heme oxygenase-1 (HO-1) reported here reveals a novel helical fold with the …

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 …

Local energy decomposition (LED) analysis decomposes the interaction energy between
two fragments calculated at the domain-based local pair natural orbital CCSD (T)(DLPNO …

▪ Abstract Recent applications of density functional theory to biologically relevant metal
centers are reviewed. The emphasis is on reaction mechanisms, structures, and modeling …

Myoglobin stores O2 in muscles to permit short bursts of metabolism at rates much greater
than those which would be allowed by circulatory oxygen transport. In its native deoxy form …

Most recent experiments have indicated that distal pocket polarity rather than steric
hindrance is the major factor governing the distribution of FeCO stretching frequencies (νC …