Table 1:
Surface areas per lipid (APL) for membranes simulated with C36 using different cutoff treatments compared with values from reference simulations15 and experiments for DPPC, DOPC, and PSM.42–44 Reference simulations were carried out using the CHARMM program with 8–12 Å force switching and 1 fs timesteps. Errors are reported with respect to the reference simulations. References for melting temperatures are DPPC,45 DOPC,46 and PSM.47
| Lipid | Tmelt (K) | Tsim (K) | Experiment APL (Å2) | Reference APL (Å2) | Equilibrium APL (Å2) | Error % |
|---|---|---|---|---|---|---|
| DPPC (8–10) | 314 | 323 | 63.1 | 62.9 | 63.71 | +1.3 |
| DPPC (8–12) | 61.69 | −1.9 | ||||
| DOPC (8–10) | 256 | 303 | 67.4 | 68.9 | 69.72 | +1.2 |
| DOPC (8–12) | 68.33 | −0.8 |