Liquid state simulation boxes were generated using the SolvationToolkit , a Python package that uses packmol , OpenMolTools (v0.6.7) and OpenEye Python Toolkits . Excess chemical potentials were obtained with the same solvation free energy protocol used in previous studies : Starting from a fully interacting system, we progressively decouple the interactions of a single solute molecule with the remaining of the system, which allows us to calculate the free energy difference between a solute molecule in vacuum and in solution, i.e, the solvation free energy.