Table 3 Molecular mechanics generalized born surface area (MM-GBSA) analysis.
Energy Component | Complex* | Receptor* | Ligand* | \(\:{\varDelta\:\varvec{G}}_{bind}\)* (Complex – (Receptor + Ligand)) |
|---|---|---|---|---|
BOND | 1334.75 | 1317.09 | 17.66 | 0 |
ANGLE | 3527.44 | 3481.37 | 46.07 | 0 |
DIHED | 4410.89 | 4373.76 | 37.13 | 0 |
VDWAALS | −3358.68 | −3321.08 | −9.07 | −28.53 |
EEL | −28433.1 | −28,233 | 8.14 | −208.33 |
1–4 VDW | 1585.38 | 1572.4 | 12.98 | 0 |
1–4 EEL | 18213.88 | 18158.69 | 55.19 | 0 |
EGB | −7322.69 | −7470.24 | −68.19 | 215.73 |
ESURF | 165.28 | 164.54 | 4.37 | −3.63 |
GGAS | −2719.5 | −2650.73 | 168.1 | −236.87 |
GSOLV | −7157.42 | −7305.7 | −63.81 | 212.1 |
Total | −9876.91 | −9956.43 | 104.29 | −24.77 |
