We also observed the formation of mimosine stacked trimers with an interaction energy of 11.2 kcal/mol. If the constraints in geometry optimization are removed, we obtain an interaction energy of -13.6 kcal/mol, maintaining a similar structure and ring orientation. The interaction of these mimosine trimers is 4 kcal/mol stronger than analogous phenyl trimers. Finally, when considering explicitly the presence of water molecules, we observed a significant synergy in stabilization between stacked configuration and hydrogen bonded network, with an interaction energy of -26.7 kcal/mol with respect to three separated mimosines, each one hydrogen-bonded to a water molecule.