The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Photosynthesis fuels life on Earth by storing solar energy in chemical form. Today's oxygen-
rich atmosphere has resulted from the splitting of water at the protein-bound manganese …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Understanding the mechanisms and kinetics of enzymatic reactions is essential for studies
of life science and for bioengineering. Here the different reaction states in the catalytic cycle …

Ruthenium compounds have become promising alternatives to platinum drugs by displaying
specific activities against different cancers and favourable toxicity and clearance properties …

Particulate methane monooxygenase (pMMO) plays a critical role in catalyzing the
conversion of methane to methanol, constituting the initial step in the C1 metabolic pathway …

Mucinases of human gut bacteria cleave peptide bonds in mucins strictly depending on the
presence of neighboring O-glycans. The Akkermansia muciniphila AM0627 mucinase …

Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid
progress both methodologically and with respect to their range of application. Mechanistic …

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 …