Electronic and solvation energies were further refined by single-point calculations at the wB97XD/6-311++G(3df,2p)/PCM(water) level of theory. hereinafter referred to as DFT level of theory. Taking into account these energies, we evaluated the interaction energies DE int between the rings that form the sidechains of Mms, Tyr and Phe as the difference in energy between the ring dimers and the a infinitely separated rings. For instance