Nitric oxide (NO) is an important signaling molecule that is involved in a wide range of
physiological and pathological events in biology. Metal coordination chemistry, especially …

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 …

OmcZ nanowires produced by Geobacter species have high electron conductivity (> 30 S
cm− 1). Of 111 cytochromes present in G. sulfurreducens, OmcZ is the only known nanowire …

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 …

Distantly related members of the hemoglobin (Hb) superfamily including red blood cell Hb,
muscle myoglobin (Mb) and the microbial flavohemoglobin (flavoHb) dioxygenate nitric …

Publisher Summary This chapter discusses the need for multivariate analysis in biophysical
studies, presents the way principal components analysis (PCA) can be implemented in the …

Oxygenated heme proteins are known to react rapidly with nitric oxide (NO) to produce
peroxynitrite (PN) at the heme site. This process could lead either to attenuation of the …

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

The hybrid simulation tools (QM/MM) evolved into a fundamental methodology for studying
chemical reactivity in complex environments. This paper presents an implementation of …

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