Skip to main content

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