Table 2.
Average binding free energy of PC000550, PC000361, PC000558, PC000573 and standard compound GRL0617 calculated from the MD simulation trajectories.
| Food compounds | Different energy terms (in kcal/mol) |
|||
|---|---|---|---|---|
| aElec. (dSEM) | bvdW (dSEM) | ΔGbind | cStd. Dev. | |
| PC000550 | −44.221 (0.206) | −29.449 (0.051) | −27.650 | ±2.382 |
| PC000361 | −60.267 (0.222) | −30.439 (0.093) | −31.637 | ±3.795 |
| PC000558 | −36.310 (0.336) | −26.866 (0.147) | −25.948 | ±3.229 |
| PC000573 | −40.343 (0.226) | −32.822 (0.064) | −27.447 | ±2.434 |
| GRL0617 | −28.638 (0.279) | −34.127 (0.050) | −26.254 | ±3.065 |
a
Electrostatic.
b
Van der Waal's.
c
Standard deviation.
d
Standard error of Mean.