Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …

Biological nanomachines are nanometer-size macromolecular complexes that catalyze
chemical reactions in the presence of substrate molecules. The catalytic functions carried …

Phosphoryl transfer is a fundamental reaction in cellular signaling and metabolism that
requires Mg2+ as an essential cofactor. While the primary function of Mg2+ is electrostatic …

Biological life depends on motion, and this manifests itself in proteins that display motion
over a formidable range of time scales spanning from femtoseconds vibrations of atoms at …

The catalytic cycle of the enzyme adenylate kinase involves large conformational motions
between open and closed states. A previous single-molecule experiment showed that …

Abstract The Complex System and Biomedical Sciences (CBS) group at the European
Synchrotron Radiation Facility (ESRF) in Grenoble is dedicated to the study of a broad family …

Adenylate kinases play a crucial role in cellular energy homeostasis through the
interconversion of ATP, AMP, and ADP in all living organisms. Here, we explore how …

This study explores ligand-driven conformational changes in adenylate kinase (AK), which is
known for its open-to-close conformational transitions upon ligand binding and release. By …

Relevant events during protein function such as ligand binding/release and interaction with
substrates or with light are often accompanied by out-of-equilibrium structural dynamics …

Calcium (Ca2+) signaling is fundamental to cellular processes in both eukaryotic and
prokaryotic organisms. While the mechanisms underlying eukaryotic Ca2+ transport are well …