Table 5 Average MM-GBSA binding energy calculation of top three complexes of polymerase holoenzyme and methyltransferase from MD simulation trajectories.
Complexes | Energies (kcal mol−1) | |||||
|---|---|---|---|---|---|---|
dGbind | dGbind Lipo | dGbind vdW | dGbind Coulomb | dGbind H-bond | dGbind Packing | |
Polymerase holoenzyme- digalloylprocyanidin B2 | −21.40 | −15.18 | −44.89 | −86.51 | −7.65 | −3.6223 |
Polymerase holoenzyme-TSB | −36.77 | −14.29 | −37.00 | −69.76 | −4.29 | −4.7002 |
Polymerase holoenzyme-NTF | −39.96 | −15.24 | −32.94 | −59.90 | −4.14 | −4.0215 |
methyltransferase-TSA | −6.55 | 0.0 | −4.55 | −1.46 | 0.00 | 0.00 |
methyltransferase-TF | −16.40 | −9.09 | −8.72 | −7.28 | −8.91 | −2.213 |
methyltransferase-TF3 | −6.51 | 0.0 | −1.50 | −6.08 | 0.00 | 0.00 |
