Figure 2.

Correlation between the predicted and experimental ΔΔG values of ligands across four different GPCRs. The results from AMBER-TI and AToM-OpenMM are depicted in cool (blue and cyan) and warm colors (red, yellow, and violet), respectively. The error bars are the standard errors of four independent AMBER-TI or AToM-OpenMM runs. The dashed 1:1 line indicates the perfect agreement. The dark- and light-shaded gray areas represent predictions within 1 and 2 kcal/mol from the experiment values, respectively. The figure also summarizes the overall MUE, RMSE, MCC, r, and ρ for the 53 pairs.