Table 1.
Mean molecular dynamics (MD) simulations parameters.
| Hemagglutinin Peptide | Nevirapine | Energies (kcal/mol) | RMSF (Å) | Inter-Helical Distance (Å) | Slope of Inter-Helical Distance (Å/ns) |
|---|---|---|---|---|---|
| - | − | −106715 ± 309.9 | 1.0 ± 0.4 | 13.0 ± 0.4 | −0.12 |
| - | + | −106370 ± 533.5 | 0.8 ± 0.3 | 13.1 ± 0.4 | −0.14 |
| Frame 2 | − | −111392 ± 579.8 | 0.9 ± 0.4 | 12.7 ± 0.2 | −0.16 |
| Frame 3 | − | −106078 ± 323.1 | 0.9 ± 0.3 | 14.2 ± 0.3 | 0.04 |
| Frame 2 | + | −120550 ± 243.6 | 0.8 ± 0.3 | 13.5 ± 0.2 | 0.02 |
| Frame 3 | + | −112166 ± 230.5 | 0.9 ± 0.3 | 12.6 ± 0.2 | −0.13 |
The total energies, average root mean square fluctuation (RMSF), distance between the α-helices flanking the binding groove, and slope of inter-helical distance curve are listed. Values represent the mean ± standard deviation (SD) during 5-ns simulations.