Table 2. GBMV energies for the different systems.
| ΔE (kcal/mol)* | ΔVdW | ΔElectrostatic | ΔMM | ΔSolvation | |
|---|---|---|---|---|---|
| Wild Type | 41.8 (244.5 ± 28.4) | 51.7 | 391.8 | −57.6 | −344.0 |
| G40E | −36.0 (−189.2 ± 33.5) | −17.2 | 22.9 | −20.1 | −21.7 |
| S118I | −133.06 (−193.4 ± 21.7) | −66.7 | 399.5 | −11.2 | −454.6 |
GBMV energies for individual system are calculated based on the averaged structures using the dielectric constant of 80 for waters and the hydrophobic solvent-accessible surface area term factor of 0.00592 kcal/mol Ǻ2. The dimerization energies (ΔE) were calculated Edimer- 2*Emonomer, where Emonomer and Edimer denotes the GBMV energy for Bax monomer and dimer, respectively. MM-PBSA algorithm is used to verify the GBMV results, which are calculated using the dielectric constant of 80 for waters and 4 for proteins, with the ion concentration of 0.15 M. The numbers in parenthesis are from MMPBSA calculations.