Table 7 MM/PBSA calculations of binding free energy for six mutant-PK083 complexes from 1st MD production run.
Complexes | Van der Waal energy (KJ mol−1) | Electrostatic energy (KJ mol−1) | Polar solvation energy (KJ mol−1) | SASA energy (KJ mol−1) | Binding energy (KJ mol−1) |
|---|---|---|---|---|---|
V1687G-PK083 |  − 162.942 ± 8.328 |  − 4.006 ± 4.198 | 72.501 ± 10.932 |  − 15.973 ± 0.812 |  − 110.419 ± 11.896 |
V1736G-PK083 |  − 176.793 ± 9.540 |  − 29.386 ± 4.914 | 111.041 ± 11.923 |  − 15.701 ± 0.803 |  − 110.839 ± 12.909 |
V216G-PK083 |  − 163.826 ± 9.659 |  − 14.571 ± 4.866 | 81.793 ± 11.348 |  − 16.607 ± 0.861 |  − 113.211 ± 10.362 |
L194H-PK083 |  − 168.406 ± 8.744 |  − 29.885 ± 8.523 | 121.305 ± 13.577 |  − 15.397 ± 0.843 |  − 92.383 ± 11.060 |
I2865T-PK083 |  − 128.608 ± 9.752 |  − 11.997 ± 5.278 | 55.265 ± 7.757 |  − 14.316 ± 1.079 |  − 99.656 ± 9.611 |
V2906A-PK083 |  − 86.402 ± 9.708 |  − 27.661 ± 11.869 | 80.415 ± 20.936 |  − 9.403 ± 1.008 |  − 43.051 ± 12.340 |
