Attempting Well-Tempered Funnel Metadynamics Simulations for the Evaluation of Binding Kinetics of Methionine Aminopeptidase-II Inhibitors

Funnel-based restraint well-tempered metadynamics simulations were applied to predict residence time of two ligands bound to MetAP-II, along with ligand association and dissociation mechanism involving the identification of binding hotspot during ligands’ egressing.