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. 2019 Sep 10;19(11):6422–6430. doi: 10.1021/acs.cgd.9b00889

Figure 3.

Figure 3

Free energy for association of pairs of calcium hydrogen phosphate clusters plotted as a function of the distance between the Ca atoms. Lines for formation of [Ca2(HPO4)2]0, [Ca2(HPO4)3]2–, [Ca2(HPO4)4]4–, [Ca2(HPO4)5]6–, [Ca2(HPO4)6]8– are colored red, orange, green, dark blue, and magenta, respectively. The free energies for [Ca2(HPO4)2]0, [Ca2(HPO4)3]2–, and [Ca2(HPO4)4]4– stop at 16 Å due to the position of an upper wall, whereas for the other associations shown the upper wall is at 20 Å.