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 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 detailed understanding of the binding of small molecules to proteins is the key for the
development of novel drugs or to increase the acceptance of substrates by enzymes …

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 …

Biomolecular binding kinetics including the association (k on) and dissociation (k off) rates
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …

The ability to rapidly learn from high-dimensional data to make reliable bets about the future
is crucial in many contexts. This could be a fly avoiding predators, or the retina processing …

Highlights•Drug-target binding kinetics contribute to drug efficacy.•Many molecular dynamics
approaches to studying binding kinetics have been reported.•High quality datasets enable …

Binding thermodynamics and kinetics play critical roles in drug design. However, it has
proven challenging to efficiently predict ligand binding thermodynamics and kinetics of small …

Coarse-grained modeling has become an important tool to supplement experimental
measurements, allowing access to spatio-temporal scales beyond all-atom based …

The binding kinetics of drugs to their targets are gradually being recognized as a crucial
indicator of the efficacy of drugs in vivo, leading to the development of various computational …