Table 2. Calculated Components of Solvation Free Energy (ΔGsol) for Nisin and Mutants Using Parameters of de Miguel et al.(11) and Turpin et al.(10) Using PBSA.
| de Miguel
parameter set |
Turpin parameter set |
||||||
|---|---|---|---|---|---|---|---|
| se. no. | ΔGsol,pol | ΔGsol,np | ΔGsol | ΔGsol,pol | ΔGsol,np | ΔGsol | |
| 1. | Wt | –152.9 ± 7.5 | 16.8 ± 1.5 | –136.0 ± 7.4 | –150.6 ± 6.6 | 16.5 ± 1.1 | –134.1 ± 6.1 |
| 2. | N20K | –186.0 ± 8.0 | 15.9 ± 1.5 | –170.0 ± 8.5 | –189.5 ± 7.1 | 17.7 ± 1.4 | –171.8 ± 7.0 |
| 3. | M21K | –191.3 ± 8.9 | 17.4 ± 1.0 | –173.9 ± 8.7 | –189.1 ± 8.3 | 17.4 ± 1.5 | –171.6 ± 8.0 |
| 4. | KK-NP | –152.8 ± 9.0 | 16.8 ± 1.4 | –136.0 ± 8.3 | –157.6 ± 6.0 | 18.2 ± 1.3 | –139.4 ± 6.4 |
| 5. | KK-PP | –231.6 ± 6.9 | 17.1 ± 1.5 | –214.5 ± 7.0 | –230.9 ± 7.6 | 18.0 ± 1.0 | –212.9 ± 7.2 |
| 6. | N20Q | –153.1 ± 7.4 | 16.6 ± 0.8 | –136.5 ± 7.2 | –154.6 ± 5.8 | 16.7 ± 0.7 | –137.9 ± 5.7 |
| 7. | N20R | –185.7 ± 8.2 | 17.3 ± 1.1 | –168.4 ± 8.6 | –186.2 ± 7.5 | 17.5 ± 1.0 | –168.7 ± 7.1 |
| 8. | K22R | –149.7 ± 7.2 | 18.1 ± 1.2 | –131.6 ± 6.8 | –151.5 ± 6.4 | 17.6 ± 1.1 | –134.0 ± 6.0 |
| 9. | RR | –186.3 ± 7.9 | 18.2 ± 1.4 | –168.0 ± 7.9 | –181.0 ± 8.7 | 16.8 ± 1.2 | –164.2 ± 8.3 |
| 10. | K22H | –122.8 ± 7.7 | 17.0 ± 1.2 | –105.9 ± 7.2 | –128.3 ± 6.9 | 17.0 ± 0.8 | –111.3 ± 6.5 |
| 11. | K22E | –125.8 ± 9.5 | 17.0 ± 1.4 | –108.8 ± 8.6 | –128.0 ± 7.9 | 16.6 ± 1.0 | –111.4 ± 7.9 |
| 12. | K22G | –118.1 ± 9.1 | 15.8 ± 1.9 | –102.3 ± 7.8 | –126.3 ± 6.0 | 17.4 ± 1.4 | –108.8 ± 5.5 |
| 13. | FLQ | –125.2 ± 5.9 | 17.0 ± 1.7 | –108.2 ± 5.4 | –124.1 ± 5.3 | 17.6 ± 0.9 | –106.6 ± 5.1 |