Milestoning simulation of ligand dissociation from the glycogen synthase kinase 3β. As drug-binding kinetics has become an important factor to be considered in modern drug discovery, this work evaluated the ability of the Milestoning method in computing the absolute dissociation rate of a ligand from the serine-threonine kinase, glycogen synthase kinase 3β, which is a target for designing drugs to treat diseases such as neurodegenerative disorders and diabetes.  We found that the Milestoning method gave good agreement with experiment with modest computational costs. 
Milestoning
As drug-binding kinetics has become an important factor to be considered in modern drug discovery, this work evaluated the ability of the Milestoning method in computing the absolute dissociation rate of a ligand from the serine-threonine kinase, glycogen synthase kinase 3β, which is a target for designing drugs to treat diseases such as neurodegenerative disorders and diabetes.  We found that the Milestoning method gave good agreement with experiment with modest computational costs. 
Milestoning method