. 2017 Mar 28;112(6):1105–1119. doi: 10.1016/j.bpj.2017.01.020

Table 1.

Difference in Binding Free Energy of Ca²⁺ Calculated from Nonequilibrium Molecular Simulations and from the Experiments at pH = 7.4.

		holoCaM-Ng_13–49	holoCaM-CaMKII
ΔΔG^CI (kcal/mol)	Site III	9.2 ± 2.2	−2.5
ΔΔG^CI (kcal/mol)	Site IV	22.4 ± 0.9	−1.7
ΔΔG^exp (kcal/mol)	Site III/IV	2.5	−3.3

The CI extrapolation was used in the calculation of binding free energy of Ca²⁺ ΔΔG^CI from the simulations. The averaged value of ΔΔG statistical errors from the four conformations of the holoCaM-Ng_13–49 complex are provided. The experimental binding free energy ΔΔG^exp for holoCaM-Ng_13–49 was from literature (30) and the experimental values of the holoCaM-CaMKII were from (14).