Summary of experimental and calculated energies of binding of HIV-1 RNase H inhibitors.

Note: Scenario 1: Chelation energies obtained from MP2 calculations, Scenario 2: Chelation energies obtained from FMO-MP2 calculation with geometry optimization using QM/MM DFT-B3LYP, Scenario 3: Chelation energies obtained from FMO-MP2 calculation with geometry optimization using QM/MM DFT-B3LYP employing in extended QM region. ^#Modified score is derived from the equation 8 (see text for detail).