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(a) PMF W[r1, r2] as a function of the ligand displacement from its binding site along the pulling path when two centers are steered away from the protein. (b) PMF W∞[r] in the dissociated state as a function of the distance r between the two steered centers (the C1 and C8 atoms). W∞[r0] = 0 where r0 = 8.40 Å is the distance between C1 and C8 atoms of OCA at the binding site.
