Table 1 Composition of the four simulated all-atom and two Martini coarse grained simulations
From: Alkylated EDTA potentiates antibacterial photodynamic activity of protoporphyrin
Component | PpIX (# of molecules) | C14-EDTA (# of molecules) | C8-EDTA (# of molecules) | EDTA (# of molecules) |
|---|---|---|---|---|
All-atom simulation | ||||
PpIX-AA | 100 | 0 | 0 | 0 |
PpIX-C14-AA | 100 | 14 | 0 | 0 |
PpIX-C8-AA | 100 | 0 | 14 | 0 |
PpIX-EDTA-AA | 100 | 0 | 0 | 14 |
Martini simulation | ||||
PpIX-CG | 2000 | 0 | 0 | 0 |
PpIX-C14-CG | 2000 | 2000 | 0 | 0 |