Figure 3.

The total docking free energy ΔG_dock and its components. (a) Comparison between the predicted electrostatic free energy for docking ΔG_dock and the experimental data for the total docking free energy minus 20.6 kcal/mol.²² Here the non-electrostatic contribution ($\Delta G_{dock}^{NE}$) of −20.6 kcal/mol accounts for the tertiary interaction energy between the tetraloop and the receptor. (b) The total docking free energy (ΔG_dock) and the corresponding component free energies as a function of the Mg²⁺ concentration in the background of 0.1M NaCl at 37°C. ΔG_S, ΔG_E and ΔG_P are respectively the entropic free energy, the Coulomb energy and the solvent polarization energy contributions.