Table 6.
Binding free energy (kcal/mol) resulting from MM-GBSA analysis of different AVP-RBD complexes
| Energy components* |
||||||||
|---|---|---|---|---|---|---|---|---|
| Vdw | EEL | EGB | ESURF | G gas | G solv | ΔGTotal | ΔGGBSA# | |
| A | -67.18 | -140.14 | 172.36 | -10.40 | -207.33 | 161.96 | -45.36 | -92.09 |
| B | -97.66 | -62.18 | 120.23 | -14.01 | -159.85 | 106.22 | -53.63 | -93.31 |
| C | -93.66 | -208.49 | 254.69 | -13.60 | -302.16 | 241.09 | -61.07 | -50.09 |
| D | -102.19 | -44.99 | 97.17 | -12.94 | -147.18 | 84.22 | -62.95 | -75.13 |
| E | -84.81 | -155.38 | 210.48 | -10.98 | -240.20 | 199.49 | -40.70 | -57.96 |
| F | -70.96 | -87.50 | 129.40 | -9.52 | -158.47 | 119.88 | -38.59 | -53.90 |
A = Seq12+RBD, B = Seq12+RBDm, C = Seq12m+RBD, D = Seq12m+RBDm, E = Seq13m+RBD, F = Seq13m+RBDm. ⁎MM-GBSA was calculated for 100 ns using Abmer 16 package. Generalized Born ESURF calculated using 'LCPO' surface areas. #ΔGGBSA was calculated using HawkDock.