For the ODR-BRD4(I) complex, starting from the 3SVG PDB structure we performed a preequilibration stage at the constant pressure of 1 atm and constant temperature of 300 K for 1 ns in a cubic box containing 7500 water molecules (modeled using the TIP3P potential). Constant pressure was enforced using a Parrinello-Rahman Lagrangian for isotropic stress tensor. Constant temperature was imposed using two Nosé thermostats coupled to the internal coordinates and center of mass coordinates of the molecules. Long range electrostatics were treated using the Particle Mesh Ewald technique. For the BRD4(I) complex we used a solute-tempering HREM with a "hot zone" including the ODR ligand and the nearby residues (namely MET43, TRP81, PHE83, GLN85, VAL87, LEU92, LEU94, TYR97, TYR139, ASN140, ASP145, ILE146, MET149). The HREM simulations was performed using 12 replicas for 24 ns on the target state (288 ns in total)