Efforts to combine theory and experiment to advance our knowledge of molecular processes
relevant to biophysics have been considerably enhanced by the contribution of statistical …

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have
advanced substantially over the past two decades, thanks to continuous computer hardware …

The development of enhanced sampling methods has greatly extended the scope of
atomistic simulations, allowing long-time phenomena to be studied with accessible …

Identifying a reduced set of collective variables is critical for understanding atomistic
simulations and accelerating them through enhanced sampling techniques. Recently …

A significant challenge faced by atomistic simulations is the difficulty, and often impossibility,
to sample the transitions between metastable states of the free-energy landscape …

Enhanced sampling simulations make the computational study of rare events feasible. A
large family of such methods crucially depends on the definition of some collective variables …

Molecular dynamics (MD) simulations are capable of reproducing dynamic evolution at the
molecular scale, but are limited by temporal scales. Enhanced sampling has emerged as a …

One of the main challenges in molecular dynamics is overcoming the 'timescale barrier': in
many realistic molecular systems, biologically important rare transitions occur on timescales …

The typically rugged nature of molecular free-energy landscapes can frustrate efficient
sampling of the thermodynamically relevant phase space due to the presence of high free …

Enhanced sampling techniques have revolutionized molecular dynamics (MD) simulations,
enabling the study of rare events and the calculation of free energy differences in complex …