Ligand Binding Free Energy Landscapes at the Tubulin Colchicine Site from Coarse-Grained Metadynamics

This archive contains GROMACS input files necessary to replicate the simulations presented in the publication "Ligand Binding Free Energy Landscapes at the Tubulin Colchicine Site from Coarse-Grained Metadynamics".

In particular, in contains starting structure files (.gro) for performing All-Atom Funnel Metadynamics (AA-FMD) with three tubulin-ligand complexes:



tubulin-colchicine;

tubulin-podophyllotoxin;

tubulin-combretastatin-A4.


Starting structures and parameters files are supplied also for the investigation of the same complexes at coarse-grained resolution with the Martini 3 force field.