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 …

Dynamical reweighting techniques aim to recover the correct molecular dynamics from a
simulation at a modified potential energy surface. They are important for unbiasing …

The dissociation rate (k off) associated with ligand unbinding events from proteins is a
parameter of fundamental importance in drug design. Here we review recent major …

The objective of molecular dynamics computations is to infer macroscopic properties of
matter from atomistic models via averages with respect to probability measures dictated by …

The kinetics of drug binding and unbinding is assuming an increasingly crucial role in the
long, costly process of bringing a new medicine to patients. For example, the time a drug …

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 …

We discuss the Giardinà-Kurchan-Peliti population dynamics method for evaluating large
deviations of time-averaged quantities in Markov processes [Phys. Rev. Lett. 96, 120603 …

Adaptive multilevel splitting (AMS) is a rare event sampling method that requires minimal
parameter tuning and allows unbiased sampling of transition pathways of a given rare event …

Many turbulent flows undergo drastic and abrupt configuration changes with huge impacts.
As a paradigmatic example we study the multistability of jet dynamics in a barotropic beta …

In the last three decades, protein and nucleic acid structure determination and
comprehension of the mechanisms, leading to their physiological and pathological …