Fig. 6. Details of the ΔΔG calculations for the PTP1B protein–ligand system. The top row depicts the experimental ΔΔG values plotted against the calculated results. The two bottom panels summarize these calculations in terms of AUE and Pearson correlation. From left to right: Wang et al.3 calculations using deprotonated Cys215; FEP+ with OPLS v3 using deprotonated Cys215; FEP+ with OPLS v3 with protonated Cys215; pmx-based consensus force field approach with deprotonated Cys215; pmx-based consensus force field approach with deprotonated, but neutral Cys215; pmx-based consensus force field approach with protonated Cys215.
