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A. The correlation plot between experimental and predicited binding free energy using QM-MM/GBSA, GBNeck2, mbondi2 & 2,400 frames evenly extracted from 6 ns long MD simulation trajectories (R2 = 0.88).
B. The correlation plot between experimental and predicited binding free energy using MM/GBSA, GBHCT, mbondi & 600 frames evenly extracted from six 0.25 ns long MD simulation trajectories (R2 = 0.84).
