Table 6.
Average surface areas for the NPT ensemble bilayer simulations are reported based on values after area equilibration. The surface tensions are also reported for the NPAT lipid bilayer. Unless noted the simulations were based on the CHARMM program with standard cutoffs. For the DOPC simulations the low hydration (lo) was at a relative humidity (RH) of 66% and the high hydration was 100% RH.
| Lipid | Ensemble | Area [Å2/lipid] | Surface Tension [dyn/cm/side] | Exp. Area [Å2/lipid] |
|---|---|---|---|---|
| DPPC | NPT | 62.9±0.3 | 63.0±1.087 | |
| NPTa | 59.1±0.4 | |||
| NPAT | 60 | −5.8±0.9 | ||
| 62 | −2.3±0.7 | |||
| 64 | 1.7±0.8 | |||
| 66 | 5.2±0.7 | |||
| 68 | 7.3±0.6 | |||
| DMPC | NPT | 60.8±0.2 | 60.6±0.516 | |
| DLPC | NPT | 64.4±0.3 | 63.2±0.593 | |
| DOPC | NPT-lo | 60.1±0.1 | 59.3±0.7105 | |
| NPT-hi | 69.0±0.3 | 67.4±1.087 | ||
| NPTa | 58.5±0.3 | 59.3±0.7105 | ||
| POPC | NPT | 64.7±0.2 | 68.3±1.594 | |
| POPE | NPT | 59.2±0.3 | 59.75–60.75b |
a
values from NAMD simulations with slightly different cutoffs
b
based on reported volumes and phosphate-to-phosphate distances at 308 and 313 K96