Table 3. Various Components of the BFE (kcal mol–1) Evaluated by the MM/PBSA Method between the p53–MDM2 Complexa.
| p53–MDM2 |
MDM2 |
p53 |
Δ |
|||||
|---|---|---|---|---|---|---|---|---|
| average | std. dev. (±) | average | std. dev. (±) | average | std. dev. (±) | average | std. dev. (±) | |
| VDW | –776.69 | 12.17 | –638.49 | 11.02 | –65.47 | 3.10 | –72.72 | 5.38 |
| ELE | –7415.31 | 32.88 | –5970.25 | 31.26 | –1015.38 | 16.09 | –429.68 | 16.07 |
| PB | –1153.54 | 21.57 | –1191.66 | 20.58 | –410.03 | 12.71 | 448.15 | 16.30 |
| NPOLAR | 849.68 | 3.88 | 761.05 | 3.86 | 146.79 | 1.26 | –58.16 | 1.99 |
| DISPER | –520.70 | 3.46 | –496.58 | 3.93 | –126.18 | 0.98 | 102.06 | 2.38 |
| GAS | –8192.00 | 34.49 | –6608.75 | 31.12 | –1080.85 | 16.19 | –502.41 | 18.49 |
| PBSOL | –824.56 | 19.95 | –927.20 | 19.43 | –389.42 | 12.80 | 492.06 | 16.79 |
| PBTOT | –9016.56 | 27.48 | –7535.94 | 24.79 | –1470.27 | 7.71 | –10.35 | 4.91 |
| TSTRA | 16.06 | 0.00 | 15.93 | 0.00 | 14.29 | 0.00 | –14.16 | 0.00 |
| TSTRO | 15.93 | 0.00 | 15.76 | 0.00 | 13.17 | 0.01 | –13.01 | 0.01 |
| TSVIB | 1138.95 | 2.35 | 973.43 | 2.87 | 141.41 | 1.16 | 24.11 | 3.65 |
| TSTOT | 1170.94 | 2.36 | 1005.12 | 2.87 | 168.87 | 1.16 | –3.06 | 3.66 |
| ΔGbind | –7.29 | |||||||
a
Electrostatic energy (ELE); van der Waals contribution (VDW); total gas phase energy (GAS); nonpolar contribution to the solvation free energy (NPOLAR + DISPER); the electrostatic contribution to the solvation free energy (PB); sum of nonpolar and polar contributions to solvation (PBSOL); final estimated BFE (PBTOT); translational energy (TSTRA); rotational energy (TSROT); vibrational energy (TSVIB), total entropic contribution (TSTOT); and BFE (ΔGbind).