Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …

Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

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

Although molecular dynamics simulations have become a useful tool in essentially all fields
of chemistry, condensed matter physics, materials science, and biology, there is still a large …

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

Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its
efficiency critically depends on the identification of collective variables that capture the slow …

Designing an appropriate set of collective variables is crucial to the success of several
enhanced sampling methods. Here we focus on how to obtain such variables from …

Classical molecular dynamics simulates the time evolution of molecular systems through the
phase space spanned by the positions and velocities of the constituent atoms. Molecular …

We introduce a novel enhanced sampling approach named on-the-fly probability enhanced
sampling (OPES) flooding for calculating the kinetics of rare events from atomistic molecular …

Proteins are dynamic molecules that can transition between a potentially wide range of
structures comprising their conformational ensemble. The nature of these conformations and …