Table 2.
The count of intermolecular interactions and the binding free energy (in kJ/mol) involving residues 9–28 of AapA1-28 and the POPE/POPG (3:1) lipid bilayer were assessed over the final 200 ns trajectories in CMD simulations.
| Contact Number | Protein Tilt Angle | ΔGbinding | ΔGelec | ΔGvdw | ΔGpols | ΔGnpols | |
|---|---|---|---|---|---|---|---|
| CMD_M1 | 10,965 ± 671 | 29.0 ± 6.7 | −1894 ± 130 | −2420 ± 164 | −619 ± 44 | 1224 ± 98 | −79 ± 3 |
| CMD_M2 | 11,759 ± 658 | 16.7 ± 7.0 | −1933 ± 101 | −2506 ± 128 | −699 ± 38 | 1334 ± 158 | −61 ± 4 |
| CMD_M3 | 10,931 ± 660 | 30.9 ± 6.1 | −1812 ± 143 | −2045 ± 263 | −664 ± 42 | 979 ± 212 | −82 ± 4 |
| CMD_M4 | 11,547 ± 612 | 11.5 ± 4.5 | −1888 ± 115 | −2359 ± 134 | −661 ± 42 | 1193 ± 184 | −62 ± 6 |
| CMD_M5 | 10,317 ± 640 | 23.7 ± 7.0 | −1741 ± 130 | −1970 ± 163 | −624 ± 39 | 930 ± 178 | −78 ± 4 |