Table 1.
MMPBSA analysis of Nipah and Hendra virus glycoprotein in complex with both human cell surface protein Ephrin-B3 and Ephrin-B2.
| Henipavirus | Complexes | Van der Waals energy | Electrostatic energy | Polar solvation energy | SASA energy | Binding energy |
|---|---|---|---|---|---|---|
| Nipah | Glycoprotein- Ephrin-B2 | -510.3 | -1410.2 | 1596.2 | -65.3 | -389.6 |
| Glycoprotein- Ephrin-B3 | -457.8 | -827.2 | 1039.5 | -55.7 | -301.2 | |
| Hendra | Glycoprotein- Ephrin-B2 | -458.0 | -1432.6 | 1620.5 | -63.5 | -333.6 |
| Glycoprotein- Ephrin-B3 | -356.4 | -901.3 | 982.8 | -47.9 | -322.8 |
The energy terms (in kJ/mol) were calculated from the data obtained from last 50 ns trajectory