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Relative entropies (defined as the entropy of each ligand minus the average of the three ligands) estimated by the IE (left) and C2 (right) methods for the binding of three ligands to galectin-3 from the 10 × 100 ns simulations. For IE, points with N = 100,000 (−19, −7 and 26 kJ/mol for O, M, and P, respectively) were omitted to emphasize the variation for the other, more precise estimates.
