BiophysicsbioRxiv
Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations
R. Capelli, A. Bochicchio, G. Piccini…·M. Parrinello
The paper uses metadynamics simulations to reconstruct the full free energy landscape of neuroreceptor/ligand unbinding and identifies two escape routes for the ligand.