Table 1.
Molecular dynamics simulations conducted in this work.
| System Composition | MD Length (ns) | Number of Trajectories |
|---|---|---|
| Lichenicidin with DMPPi in solution | ||
| Lchα/DMPPi1/Water10336/Na+1 | 500 | 5 |
| Lchα/DMPPi3/Water9704/Na+5 | 500 | 2 |
| Lchα/DMPPi3/Water10321/Ca2+3/Cl−1 | 500 | 3 |
| Lchα1–21/DMPPi3/Water7648/Na+5 | 500 | 3 |
| Lchα1–21/DMPPi3/Water7648 /Ca2+3/Cl−1 | 500 | 2 |
| Lchα22–32/DMPPi3/Water9242/Na+6 | 500 | 2 |
| Lchα22–32/DMPPi3/Water10216/Ca2+3 | 500 | 3 |
| Lichenicidin in the membrane environment | ||
| Lchα/POPG126/POPE96/Water20358/Na+191 | 500 | 3 |
| Lichenicidin/lipid II complex in bacterial membrane | ||
| C-terminal complex | ||
| Lchα/Lipid II/POPG186/POPE66/Water11966/Na+188 | 500 | 3 |
| N-terminal complex | ||
| Lchα/Lipid II/POPG186/POPE66/Water11985/Na+188 | 500 | 5 |