Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
Journal Of Chemical Theory And Computation
Badaoui, Magd M; Buigues, Pedro J PJ; Berta, Dénes D; Mandana, Gaurav M GM; Gu, Hankang H; Földes, Tamás T; Dickson, Callum J CJ; Hornak, Viktor V; Kato, Mitsunori M; Molteni, Carla C; Parsons, Simon S; Rosta, Edina E