A good deal of molecular dynamics simulations aims at predicting and quantifying rare
events, such as the folding of a protein or a phase transition. Simulating rare events is often …

A procedure to automatically find the transition states (TSs) of a molecular system (MS) is
proposed. It has two components: high‐energy chemical dynamics simulations (CDS), and …

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 …

Until now it has been impractical to observe protein folding in silico for proteins larger than
50 residues. Limitations of both force field accuracy and computational efficiency make the …

The development of enhanced sampling methods to investigate rare but important events
has always been a focal point in the molecular simulation field. Such methods often rely on …

Atomically detailed computer simulations of complex molecular events attracted the
imagination of many researchers in the field as providing comprehensive information on …

Metadynamics is a computational method to explore the phase space of a molecular system.
Gaussian functions are added along relevant coordinates on the fly during a molecular …

In this contribution, we present an overview of the various techniques for combining
atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of …

The sensitivity of molecular dynamics on changes in the potential energy function plays an
important role in understanding the dynamics and function of complex molecules. We …

We investigate the folding mechanism of the WW domain Fip35 using a realistic atomistic
force field by applying the Dominant Reaction Pathways approach. We find evidence for the …