By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

Connecting the molecular world to biology requires understanding how molecular-scale
dynamics propagate upward in scale to define the function of biological structures. To …

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 …

Large-scale conformational changes are essential to link protein structures with their
function at the cell and organism scale, but have been elusive both experimentally and …

The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

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 …

In theoretical modeling of a physical system, a crucial step consists of the identification of
those degrees of freedom that enable a synthetic yet informative representation of it. While in …

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 …

The molecular chaperone HSP90 oversees the functional activation of a large number of
client proteins. Because of its role in multiple pathways linked to cancer and …

Dynamic communities in proteins comprise the cohesive structural units that individually
exhibit rigid body motions. These can correspond to structural domains, but are usually …