All complexes were described with the CHARMM36 FF and minimized with 100 steps of steepest descent and 200 steps of Adopted Basis Newton-Raphson to remove possible clashes. During the minimization, a constraint of 5 kcal/mol/ Å2 was applied to all heavy atoms towards their experimental coordinates, and the structure was solvated with the fast analytical continuous treatment of solvation (FACTS) model. Structures used for crossdocking were not minimized to avoid structural bias.