Molecular dynamics (MD) enables the study of physical systems with excellent
spatiotemporal resolution but suffers from severe timescale limitations. To address this …

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 …

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 …

Within this Perspective, we critically reflect on the role of first-principles molecular dynamics
(MD) simulations in unraveling the catalytic function within zeolites under operating …

In adaptive-bias enhanced sampling methods, a bias potential is added to the system to
drive transitions between metastable states. The bias potential is a function of a few …

The study of the rare transitions that take place between long lived metastable states is a
major challenge in molecular dynamics simulations. Many of the methods suggested to …

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 …

The process of ligand-protein unbinding is crucial in biophysics. Water is an essential part of
any biological system and yet, many aspects of its role remain elusive. Here, we simulate …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …