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Comparison between predicted ΔΔG values from AMBER-TI and AToM-OpenMM. Results from adenosine A2A, β1-adrenergic, δ-opioid, and chemokine CXCR4 systems are colored red, blue, cyan, and yellow, respectively. The error bars are the standard errors of four independent AMBER-TI or AToM-OpenMM runs. The figure summarizes the overall MUE, RMSE, MCC, r, and ρ for the 53 pairs and individual metrics for four GPCRs.
