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 …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

Transition-metal centers are the active sites for a broad variety of biological and inorganic
chemical reactions. Notwithstanding this central importance, density-functional theory …

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 hemoprotein myoglobin is a model system for the study of protein dynamics. We used
time-resolved serial femtosecond crystallography at an x-ray free-electron laser to resolve …

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

The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …

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 …

The goal of this article is to give an overview of numerical problems encountered when
determining the electronic structure of materials and the rich variety of techniques used to …

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 …