Table 1.
MM-PBSA analysis of TβR-I binding to TGF-β1/TβR-II in the presence and absence of GAGs.
| System | ΔG, kcal/mol | **ΔGelect, kcal/mol | ΔGK40, kcal/mol |
|---|---|---|---|
| TGF-β1/TβR-II/TβR-I | −68.9 ± 12.5 | −301.3 ± 28.9 | 0.2 |
| TGF-β1/TβR-II/HAdp4/TβR-I* | −63.3 ± 12.9 | −415.9 ± 35.4 | 0.0 |
| TGF-β1/TβR-II/HAdp8/TβR-I | −83.1 ± 9.6 | −435.3 ± 39.1 | −3.3 |
| TGF-β1/TβR-II/HA463′dp4/TβR-I | −83.1 ± 8.4 | −420.0 ± 48.1 | −2.7 |
| TGF-β1/TβR-II/HA463′dp8/TβR-I | −84.9 ± 12.7 | −451.1 ± 76.7 | −2.9 |
*GAG did not behave stable in the MD and dissociated; **Electrostatic component.