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Density plot of the joint probability distribution log P(ɛ, UW–W), where W ≡ H2O. The value ɛ is the binding energy of the ion with the eight water molecules in a sphere of radius 3.5 Å embedded in bulk water. The quantity UW–W is the interaction energy (the excess internal energy) of the ligands comprising the site. Δ〈ɛ〉 = −22.1 kcal/mol and Δ〈UW–W〉 = 4.3 kcal/mol. Rest as in Fig. 5.
