Table 3.

MM/PBSA binding free energies of HLA-epitope complexes.

Complexes	Van-der Waal energy (kJ/mol)	Electrostatic energy (kJ/mol)	Polar solvation energy (kJ/mol)	SASA energy (kJ/mol)	Binding energy (kJ/mol)
P1	−194.864 ± 2.003	−289.547 ± 5.927	451.081 ± 5.681	−22.049 ± 0.208	−55.759 ± 3.529
P2	−169.421 ± 2.417	−264.894 ± 4.216	411.390 ± 5.922	−22.412 ± 0.199	−45.393 ± 3.643
P3	−151.158 ± 2.325	−391.484 ± 7.157	478.777 ± 7.731	−20.186 ± 0.234	−84.100 ± 5.727
P4	−177.737 ± 5.195	−73.809 ± 3.137	225.340 ± 6.335	−22.406 ± 0.607	−48.895 ± 3.470
P5	−226.467 ± 2.364	−277.234 ± 2.679	472.315 ± 5.179	−27.224 ± 0.271	−58.536 ± 3.644
P6	−80.366 ± 2.234	−399.525 ± 8.577	357.409 ± 5.465	−15.559 ± 0.269	−137.172 ± 5.762
P7	−178.236 ± 1.761	−86.106 ± 4.037	236.282 ± 5.629	−22.319 ± 0.158	−50.468 ± 2.370
P8	−235.589 ± 2.495	−270.829 ± 8.648	483.259 ± 8.306	−31.399 ± 0.190	−54.558 ± 3.213
P9	−151.049 ± 2.331	−391.916 ± 6.894	478.524 ± 7.719	−20.193 ± 0.233	−84.281 ± 5.890
Control	−114.395 ± 1.857	−235.831 ± 6.319	287.102 ± 8.985	−15.703 ± 0.285	−78.497 ± 7.050