BiophysicsCommunications ChemistryPeer-reviewed
Ligand Binding Free Energy Landscapes at the Tubulin Colchicine Site from Coarse-Grained Metadynamics
Andrea Grazzi, Chelsea M. Brown, Maurizio Sironi…·Stefano Pieraccini
This study evaluates coarse-grained funnel metadynamics for modeling ligand binding at the tubulin colchicine site, showing improved statistical convergence and reasonable accuracy compared to all-atom simulations.