As a result of the adaptation of life to an aerobic environment, nature has evolved a panoply
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Haemoglobin (Hb) is widely known as the iron-containing protein in blood that is essential
for O 2 transport in mammals. Less widely recognised is that erythrocyte Hb belongs to a …

Motivation: A variety of pocket detection algorithms are now freely or commercially available
to the scientific community for the analysis of static protein structures. However, since …

Bacteria coordinate expression of virulence determinants in response to localized
microenvironments in their hosts. Here we show that Shigella flexneri, which causes …

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 …

During the second half of the 20th century, following structural biology hallmark works on
DNA and proteins, biochemists shifted their questions from “what does this molecule look …

We investigate the DFT+ U approach as a viable solution to describe the low-lying states of
ligated and unligated iron heme complexes. Besides their central role in organometallic …

Members of the hemoglobin superfamily efficiently catalyze nitric-oxide dioxygenation, and
when paired with native electron donors, function as NO dioxygenases (NODs). Indeed, the …

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