Table 1. Estimates of thermodynamic properties (kcal/mol) and DNA helical axis bend for the penetratin linked peptides.
| EPB (kcal/mol) | EGB (kcal/mol) | -TΔS (kcal/mol) | ΔGbind (PBSA) | ΔGbind (GBSA) | Helical bend (deg)a | |
|---|---|---|---|---|---|---|
|
1 |
−63.3 ± 7.6 |
−39.9 ± 7.5 |
+32.3 ± 6.5 |
−31.0 ± 10.0 |
−7.6 ± 9.9 |
27.5° |
|
2 |
−75.2 ± 7.5 |
−62.8 ± 8.5 |
+54.4 ± 3.8 |
−20.8 ± 8.4 |
−8.4 ± 9.3 |
4.3° |
|
3 |
−99.5 ± 11.1 |
−79.0 ± 12.0 |
+53.1 ± 4.7 |
−46.4 ± 12.1 |
−25.9 ± 13.0 |
27.9° |
| 4 | −85.8 ± 8.3 | −74.0 ± 6.2 | +48.0 ± 4.6 | −37.8 ± 9.5 | −26.0 ± 7.7 | 13.0° |
T = 300 K. aNote: Helical bend of DNA in 1CF7.pdb is equal to 7.3°