Table 10 Free energy of binding obtained using MMPBSA calculations (considering all frames from 100 ns)
Delta (Complex - Receptor - Ligand) | ||
|---|---|---|
Energy Component | Average (kcal/mol) | Standard Deviation |
ΔBOND | 0 | 0 |
ΔANGLE | 0 | 0 |
ΔDIHED | 0 | 0 |
ΔUB | 0 | 0 |
ΔIMP | 0 | 0 |
ΔCMAP | 0 | 0 |
ΔVDWAALS | -19.13 | 2.93 |
ΔEEL | -3.8 | 1.98 |
Δ1–4 VDW | 0 | 0 |
Δ1–4 EEL | 0 | 0 |
ΔEPB | 17.17 | 7.1 |
ΔENPOLAR | -2.44 | 0.13 |
ΔEDISPER | 0 | 0 |
ΔGGAS | -22.93 | 4.1 |
ΔGSOLV | 14.73 | 6.99 |
ΔTOTAL | -8.2 | 3.26 |