Table 3 PISA and POSPCOMP Interface Analysis at 0 and 600 ns MD snapshots
From: Investigating Ebola virus pathogenicity using molecular dynamics
Ebola VP24–KPNA5 complex | Reston VP24–KPNA5 complex | |
|---|---|---|
PISA results | ||
PISA results at 0 ns | ||
Interface Area (Å2) | 1099.7 | 1055.1 |
Solvation Free Energy (ΔiG, Kcal/M) | −8.5 | −8.6 |
Hydrogen bonds | 9 | 11 |
PISA results at 600 ns | ||
Interface Area (Å2) | 1119.2 | 1076 |
Solvatation Free Energy (ΔiG, Kcal/M) | −10 | −9.1 |
Hydrogen bonds | 7 | 11 |
POPSCOMP results after minimisation | ||
Hydrophobic difference (Å2) | 1042.28 | 1002.35 |
Hydrophilic difference (Å2) | 772.73 | 713.95 |
Total difference (Å2) | 1815.06 | 1716.43 |