TABLE 3.
Average vdW and electrostatic interaction energies (kcal/mol) between the ligand and the surroundings (DADH and solvent molecules) in the ternary complexes at different time intervals during the 750 ps MDs with the 
scenario using one subunit
| Time (ps)
|
|||||
|---|---|---|---|---|---|
| Ligand | Interaction | DADH | 650–700 | 700–750 | 650–750 |
| PYR | vdW | DlADH | −11.55 (1.76) | −11.27 (1.57) | −11.41 (1.67) |
| DmADH | −10.82 (2.07) | −11.48 (2.91) | −11.15 (2.02) | ||
| electrostatic | DlADH | −13.35 (2.23) | −14.03 (2.21) | −13.69 (2.25) | |
| DmADH | −15.17 (4.01) | −17.26 (3.85) | −16.21 (4.06) | ||
| TFE | vdW | DlADH | −9.53 (2.25) | −9.51 (2.16) | −9.52 (2.20) |
| DmADH | −9.64 (2.36) | −9.91 (2.09) | −9.78 (2.23) | ||
| electrostatic | DlADH | −19.61 (2.64) | −19.65 (2.72) | −19.56 (2.56) | |
| DmADH | −18.45 (2.48) | −18.40 (2.34) | −18.42 (2.41) | ||
Values in parentheses show standard deviations (SD) from the mean value. The MD simulations with the other scenarios followed a similar trend.