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Thermodynamic cycle for calculating the free energy change for aggregation, Δμaggr, for a representative AHL (3-oxo-C12-AHL). The head and tail groups of the AHL are drawn in red and cyan, respectively. The free energy change upon removing the AHL from the system was calculated by setting the coupling parameters to zero. The remaining AHLs in the aggregate are drawn in gray. Water is shown as red points.
