TABLE 3.
Prime MMGBSA binding energy of interaction of HAdV DNA pol with abacavir and zidovudine, before and after molecular dynamics simulation.
| Complex | Simulation time (ns) | MMGBSA ΔGbind (kcal.mol-1) | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Total | Coulomb | Covalent | Hbond | Lipo | Packing | Solv_GB | vdW | ||
| HAdV DNA pol—abacavir | 0 | −23.802 | −13.922 | 10.415 | −1.230 | −8.4176 | −0.009 | 17.363 | −28.000 |
| 100 | −24.057 | −7.729 | 3.789 | −0.043 | −8.421 | 0.000 | 13.415 | −25.067 | |
| HAdV DNA pol - zidovudine | 0 | −32.469 | −28.073 | 0.466 | −1.029 | −5.817 | −2.465 | 35.649 | −31.202 |
| 100 | −32.289 | −44.422 | 1.767 | −1.002 | −4.557 | −1.430 | 48.389 | −31.032 | |
Legend: Total: Total energy (Prime energy). Coulomb: Coulomb energy. Covalent: Covalent binding energy. Hbond: Hydrogen bonding energy. Lipo: Lipophilic energy. Packing: Pi-pi packing correction. Solv GB: Generalized Born electrostatic solvation energy. vdW: van der waals energy.