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Molecular Dynamics Simulations: The Summary of Properties of the top four compounds.
| Ligand | Protein- ligand complex |
Ligand |
|||||
|---|---|---|---|---|---|---|---|
| RMSD (Å) | RMSD (Å) | RMSF (Å) | RG (Å) | SASA (Å2) | MolSA (Å2) | PSA (Å2) | |
| Bryophyllin A | 2.111674 | 0.46445 | 0.48435 | 4.41730 | 123.3923 | 361.1234 | 176.326 |
| Bryophyllin B | 1.613691 | 0.475028 | 3.63705 | 4.348928 | 201.2910 | 377.2109 | 243.1312 |
| Bryotoxin A | 1.617276 | 0.699878 | 0.5681 | 5.792775 | 87.32623 | 498.5362 | 294.2162 |
| Bryotoxin B | 1.530682 | 0.557712 | 1.8984 | 4.209431 | 310.6630 | 269.8755 | 206.4726 |
