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Thermodynamic contributions along the binding coordinate. (A) Relative Gibbs free energy, G (red), enthalpy, H (blue), and entropic term, −TS (green), and their uncertainties (vertical bars; eq 5). (B) Water contribution to the Gibbs free energy, GW (orange), and decomposed interaction energies: cavity−ligand, UCL (thin black), ligand−water, ULW (green), cavity−water, UCW (black), and water−water, UWW (cyan).
