Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations
R. Capelli, A. Bochicchio, G. Piccini, R. Casasnovas, P. Carloni, 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.
bioRxiv · Feb 8, 2019Biophysics