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(a) MUE for ΔG, (b) RMSE for ΔG, (c) predictive index, and (d) Pearson’s R for a series of 27 PTP1B–ligand complexes calculated with AMBER18 GPU-TI and λ schedule 1 as functions of the number of repeated runs for each λ window and the simulation time per run per λ window.
