Understanding the rules of life is one of the most important scientific endeavours and has
revolutionised both biology and biotechnology. Remarkable advances in observation …

Through incremental change, Nature reworks and repurposes its functional machinery. In
this way, proteins that photochemically repair DNA by moving protons and electrons have a …

The amino acid sequence of a protein affects both its structure and its function. Thus, the
ability to modify the sequence, and hence the structure and activity, of individual proteins in …

The relationship between protein dynamics and function is a subject of considerable
contemporary interest. Although protein motions are frequently observed during ligand …

This Perspective presents a review of our work and that of others in the highly controversial
topic of the coupling of protein dynamics to reaction in enzymes. We have been involved in …

Conspectus The role of the enzyme's dynamic motions in catalysis is at the center of heated
contemporary debates among both theoreticians and experimentalists. Resolving these …

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in
studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the …

Fast motions (femtosecond to picosecond) and their potential involvement during enzyme-
catalysed reactions have ignited considerable interest in recent years. Their influence on …

Water oxidation in Photosystem II is dependent on a particular amino acid residue,
TyrosineZ. This is a redox intermediate in steady state oxygen evolution and transfers …

Even though quantum mechanical tunnelling has been appearing recurrently mostly in
theoretical studies that emphasize its decisive role for many chemical reactions, it still …