Table 2 MM/GBSA profiles of the MD simulated complexes.
Complexes | ΔG bind (kcal/mol) | ΔG bind Coulomb (kcal/mol) | ΔG bind covalent (kcal/mol) | ΔG bind H bond (kcal/mol) | ΔG binding SolvGB (kcal/mol) | ΔG bind Vander (kcal/mol) |
|---|---|---|---|---|---|---|
5C1M-A58365A | − 46.66 | − 6.24 | 1.75 | − 0.23 | 15.94 | − 38.53 |
5C1M-berberifuranol | − 37.77 | − 7.97 | 1.18 | − 0.43 | 14.61 | − 27.83 |
5C1M-cyclo(phenylalanyl-prolyl) | − 25.80 | − 276.80 | 1.09 | − 4.80 | 269.56 | − 12.10 |
5C1M-Antimycin | − 55.13 | − 70.02 | 0.99 | − 0.89 | 90.41 | − 56.21 |
5C1M-Morphie | − 53.55 | − 6.64 | 1.26 | − 1.38 | 10.80 | − 34.97 |
