Table 1 Summary of simulation system details.
From: pH-stimuli-responsive doxorubicin release and stability in chitosan–Eudragit nanocarriers
Parameter | All-Atom (AA) simulation | Coarse-Grained (CG) simulation |
|---|---|---|
Simulation box dimensions | 6 × 6 × 20 nm3 | 40 × 40 × 40 nm3 |
Number of molecules | ||
Chitosan Chains | 1 | 5 |
Eudragit Chains | 1 | 5 |
Doxorubicin | 5 | 25 |
Polymer Length (Monomers/Chain) | 50 | 50 |
CG mapping (Beads per molecule) | Not applicable | 13 |
Approximate concentration (Doxorubicin) | ~ 2.3 mM | ~ 0.8 mM |
Water model/beads | SPC/E water molecules | Martini water beads (PW) |
Ionic concentration | 150 mM NaCl | 150 mM NaCl |
Force field | OPLS-AA | Martini 2.2 |
Total atoms/beads | ~ 150,000 atoms | ~ 45,000 beads |
