Table 5. Entropy–Enthalpy Compensation Analysis (T = 298.15 K) of SA–PR Complexes Calculated from 50 ns MD Simulations^a,b.

	PR1		PR2		PR
term (kcal/mol)	CSA	HSA	CSA	HSA	CSA	HSA
TΔS	–21.34	–17.66	–19.23	–18.67	–40.57	–36.33
ΔHGBSA	–53.44	–46.61	–43.39	–43.05	–96.83	–89.66
ΔHPBSA	–33.89	–26.35	–19.66	–24.09	–53.55	–50.44

^aΔH_GBSA = ΔG_GBSA + TΔS.

^bΔH_PBSA = ΔG_PBSA + TΔS.