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. 2024 Mar 12;29(6):1261. doi: 10.3390/molecules29061261

Figure 5.

Figure 5

Illustration of the intermolecular complexes formed by EDA with HBD and water, where ΔΔGr,(a) is a measure of cooperative effect computed as follows: ΔΔGr,(a) = ΔGr,(a)EDA−W−HBD − ΔGr,(a)EDA−W − ΔGr,(a)EDA−HBD. All affinity energy values are provided in kcal/mol.