Table 13.
The calculated binding free energies drug-target complex, target, drug and differences of drug-target complex with target and drug (kcal/mol) at different temperature.
| Energy Component | Differences at 300K |
Differences at 325K |
Differences at 350K |
Differences at 375K |
Differences at 400K |
|||||
|---|---|---|---|---|---|---|---|---|---|---|
| Average | Std. Err. of Mean | Average | Std. Err. of Mean | Average | Std. Err. of Mean | Average | Std. Err. of Mean | Average | Std. Err. of Mean | |
| BOND | -0.00 | 0.00 | -0.00 | 0.00 | -0.00 | 0.00 | -0.00 | 0.00 | 0.00 | 0.00 |
| ANGLE | -0.00 | 0.00 | 0.00 | 0.00 | -0.00 | 0.00 | -0.00 | 0.00 | 0.00 | 0.00 |
| DIHED | 0.00 | 0.00 | 0.00 | 0.00 | -0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| VDWAALS | -44.15 | 0.02 | -43.54 | 0.03 | -34.43 | 0.07 | -19.92 | 0.09 | -44.86 | 0.04 |
| EEL | -15.92 | 0.05 | -12.91 | 0.07 | -9.88 | 0.08 | -7.12 | 0.08 | -12.42 | 0.07 |
| 1-4 VDW | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| 1-4 EEL | -0.00 | 0.00 | 0.00 | 0.00 | -0.00 | 0.00 | -0.00 | 0.00 | 0.00 | 0.00 |
| EGB | 31.15 | 0.05 | 27.67 | 0.05 | 23.57 | 0.09 | 15.67 | 0.09 | 27.76 | 0.07 |
| ESURF | -4.36 | 0.00 | -4.41 | 0.00 | -3.91 | 0.00 | -2.75 | 0.00 | -4.68 | 0.00 |
| ΔGgas | -60.08 | 0.06 | -56.46 | 0.08 | -44.32 | 0.14 | -27.04 | 0.14 | -57.28 | 0.09 |
| ΔGsolv | 26.78 | 0.04 | 23.25 | 0.05 | 19.65 | 0.09 | 12.92 | 0.08 | 23.08 | 0.07 |
| ΔHtotal | -33.29 | 0.02 | -33.20 | 0.03 | -24.66 | 0.06 | -14.11 | 0.07 | -34.20 | 0.03 |