Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …

Molecular dynamics simulations capture the behavior of biological macromolecules in full
atomic detail, but their computational demands, combined with the challenge of …

Unregulated activation of Src kinases leads to aberrant signalling, uncontrolled growth and
differentiation of cancerous cells. Reaching a complete mechanistic understanding of large …

Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

The mutation and overexpression of the epidermal growth factor receptor (EGFR) are
associated with the development of a variety of cancers, making this prototypical …

Metadynamics is a widely used and successful method for reconstructing the free‐energy
surface of complex systems as a function of a small number of suitably chosen collective …

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 …

Guanine and adenine nucleotide triphosphatases, such as Ras proteins and protein
kinases, undergo large conformational changes upon ligand binding in the course of their …