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. 2024 Jul 8;128(28):6693–6703. doi: 10.1021/acs.jpcb.4c01417

Figure 3.

Figure 3

The KDE of δΔG for the NNP corrected free energy estimate for the 589 compounds of the FreeSolv database. Overlay of the KDE for δ ΔG (eq 5) of the MM (blue line, ΔGOpenFF) and the NNP/MM (green line, ΔGOpenFF/ANI2x) free energy estimates. Additionally, the plot shows dots indicating the individual deviations from the experimental values for the MM ASFE results (blue dots) and the NNP/MM corrected ASFE results using the unidirectional correction according to protocol EXS (green dots). The gray line displays the ideal behavior, δΔG = 0 with the two dotted gray lines indicating a deviation of ±1 kcal/mol.