Non‐equilibrium chemical systems underpin multiple domains of contemporary interest,
including supramolecular chemistry, molecular machines, systems chemistry, prebiotic …

Enzymes are versatile and efficient biological catalysts that drive numerous cellular
processes, motivating the development of enzyme design approaches to tailor catalysts for …

Proton transfer is critically important to many electrocatalytic reactions, and directed proton
delivery could open new avenues for the design of electrocatalysts. However, although this …

Residue-level potentials of mean force were widely used for protein backbone refinements
to avoid simultaneous sampling of side-chain conformations. The interaction energy …

Hydroxynitrile lyase from rubber tree (HbHNL) shares 45% identical amino acid residues
with the homologous esterase from tobacco, SABP2, but the two enzymes catalyze different …

Proteins often undergo large-scale conformational transitions, in which secondary and
tertiary structure elements (loops, helices and domains) change their structures or their …

Protein loop dynamics have recently been recognized as central to enzymatic activity,
specificity and stability. However, the factors controlling loop opening and closing kinetics …

The flavivirus NS3 helicase (NS3h), a highly conserved protein, plays a pivotal role in virus
replication and thus represents a potential drug target for flavivirus pathogenesis. NS3h …