We also select some snapshots from the MD simulations and calculated the interaction between the stacked ring dimers by constrained optimizations, in which the rings were forced to keep the same distance and relative orientation as in the MD structure. This was done by freezing the relative distance between the nitrogen atoms of the mimosine rings and fixing the dihedral formed between OC-N2-N2-CO atoms. For Phe rings analogous constrains were introduced. Finally, an assessment of the stabilization of these structures introduced by the presence of Mms rings is made by full quantum calculations of a simplified model of the model pentapeptide.