Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Unsupervised learning is becoming an essential tool to analyze the increasingly large
amounts of data produced by atomistic and molecular simulations, in material science, solid …

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 …

A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced
sampling and free energy calculation of biomolecules is presented. By constructing a boost …

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

The accurate resolution of the binding mechanism of a ligand to its molecular target is
fundamental to develop a successful drug design campaign. Free-energy calculations …

It is increasingly appreciated that the rates at which drugs associate with and dissociate from
receptors—the binding kinetics—directly impact drug efficacy and safety. The molecular …

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

Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …

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