Table 2 The relative binding-free energies (kcal/mol) obtained by prime MM-GBSA.
PDB ID | MMGBS-dG-bind vdw | MMGBSA-dG-bind in Coulomb | MMGBSA-dG-bind Lipophilic | MMGBSA-dG-bind Solv | MMGBSA-dG-binding energy |
|---|---|---|---|---|---|
5UMO | -54.91 | -4.42 | -24.62 | 35.62 | -50.17 |
3O2M | -69.99 | -7.15 | -60.43 | 30.24 | -104.88 |
6Y4T | -50.16 | -10.12 | -37.09 | 40.55 | -66.5 |
