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Change in Pearson correlation with the inclusion, in the MMPBSA calculations, of larger numbers of explicit water molecules representing the ligand hydration shell. The shaded area represents the 95% CI of the Pearson coefficient. The discrete data points (at W0, W10, W20, W30, W40, W50) have been interpolated with a cubic spline only for visualization purposes. Note the different scales on the y-axis.
