Proteins are dynamic entities that undergo a plethora of conformational changes that may
take place on a wide range of time scales. These changes can be as small as the rotation of …

The growing interest for comparing protein internal dynamics owes much to the realisation
that protein function can be accompanied or assisted by structural fluctuations and …

Allosteric propagation results in communication between distinct sites in the protein
structure; it also encodes specific effects on cellular pathways, and in this way it shapes …

Enzymatic mechanisms are typically inferred from structural data. However, understanding
enzymes require unravelling the intricate dynamic interplay between dynamics …

Noncovalent binding interactions between proteins are the central physicochemical
phenomenon underlying biological signaling and functional control on the molecular level …

Background Normal mode analysis (NMA) using elastic network models is a reliable and
cost-effective computational method to characterise protein flexibility and by extension, their …

In the last few decades, computer simulations have become a fundamental tool in the field of
soft matter science, allowing researchers to investigate the properties of a large variety of …

Adenylate kinase (AdK), a phosphotransferase enzyme, plays an important role in cellular
energy homeostasis. It undergoes a large conformational change between an open and a …

Understanding how local protein modifications, such as binding small-molecule ligands, can
trigger and regulate large-scale motions of large protein domains is a major open issue in …

Conformational transition describes the essential dynamics and mechanism of enzymes in
pursuing their various functions. The fundamental and practical challenge to researchers is …