Catalases are ubiquitous enzymes that prevent cell oxidative damage by degrading
hydrogen peroxide to water and oxygen (2H2O2→ 2 H2O+ O2) with high efficiency. The …

The present review starts describing nitroxyl (azanone, 1HNO) biological relevance, in
relation with NO physiology, from a chemical reactivity perspective. After a description of …

Six‐coordinated heme groups are involved in a large variety of electron transfer reactions
because of their ability to exist in both the ferrous (Fe2+) and ferric (Fe3+) state without any …

Several molecular dynamics (MD) simulations were used to sample conformations in the
neighborhood of the native structure of holo-myoglobin (holo-Mb), collecting trajectories …

Molecular mechanics (MM) methods are computationally affordable tools for screening
chemical libraries of novel compounds for sites of P450 metabolism. One challenge for MM …

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

The acid-base behavior of amino acids is an important subject of study due to their
prominent role in enzyme catalysis, substrate binding and protein structure. Due to …

Hemoglobin I (HbI) from the clam Lucina pectinata is an intriguing hemeprotein that binds
and transports H2S to sulfide-oxidizing chemoautotrophic bacteria to maintain a symbiotic …

The interplay between FeC and CO bonding in carboxymyoglobin (MbCO) and the role of
potential hydrogen bonding between the CO moiety and the side chains of the surrounding …

This work reviews the recent applications of ab initio multireference/multiconfiguration
(MR/MC) electronic structure methods to heme-related systems, involving tetra-, penta-, and …