Table 2. MMPB(GB)SA Calculations of Binding Free Energy Components of Ligand TPP, RJC, and AWO When Bound to Pu27.
| energy (kcal/mol)a | TPP | RJC | AWO |
|---|---|---|---|
| EvdWb | –36.82 (0.59) | –30.56 (0.44) | –22.84 (0.60) |
| Eelec | –634.58 (3.4) | –1230.41 (3.88) | –1100.84 (5.27) |
| EPBd | 652.70 (3.08) | 1234.24 (3.99) | 1107.36 (5.49) |
| EGBe | 649.30 (3.24) | 1236.06 (3.93) | 1109.49 (5.47) |
| Esurff | –3.66 (0.05) | –2.36 (0.03) | –2.61 (0.05) |
| Ecavityg | –2.62 (0.04) | –2.06 (0.03) | –1.81 (0.05) |
| ΔGgash | –671.40 (3.71) | –1260.98 (4.12) | –1123.68 (5.56) |
| ΔGSolvPBi | 650.08 (2.99) | 1232.18 (3.96) | 1105.55 (5.45) |
| ΔGSolvGB | 645.64 (3.20) | 1233.70 (3.92) | 1106.88 (5.43) |
| ΔGBindingEnergyPBj | –21.32 (1.11) | –28.79 (0.47) | –18.13 (0.59) |
| ΔGBindingEnergyGB | –25.76 (0.71) | –27.28 (0.47) | –16.80 (0.56) |
a
The energies given are approximate values as predicted by the software and not measured experimentally.
b
EvdW: nonbonded van der Waals energy.
c
Eele: nonbonded electrostatic energy.
d
EPB: polar solvation energy (PB).
e
EGB: polar solvation energy (GB).
f
Esurf: nonpolar solvation energy (GB).
g
Ecavity: nonpolar solvation energy (PB).
h
ΔGgas: EvdW + Eele + internal energy.
i
ΔGsolv: polar solvation energy + nonpolar solvation energy.
j
ΔGbinding energy: binding free energy (ΔGgas + ΔGsolv).