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Details of MM/PBSA free energy analyses of the Conivaptan (MSC) and Trosec (MST) complex with the alpha strain modelled spike protein.
| Protein Model | VDW (kcal/mol) | Electrostatic Interaction (kcal/mol) | Polar Solvation (kcal/mol) | SASA (kcal/mol) | Binding energy (kcal/mol) |
|---|---|---|---|---|---|
| MSC | -132.067 ± 13.24 | -21.81 ± 7.35 | 60.35 ± 9.76 | -13.97 ± 1.44 | -107.50 ± 13.14 |
| MST | -110.92 ± 11.22 | -1.45 ± 3.26 | 29.52 ± 14.49 | -11.17 ± 1.55 | -94.02 ± 17.31 |
