Predict residence time using MD

I’m not so interested in MD but some days ago I found attractive research of MD. http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.6b00632 Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times I was interested in the article because, residence times are important for drug discovery, it’s related not only in vivo efficacy but also cell activity.