Table 7.
Overall thickness (DB), headgroup-headgroup distance (DHH) and hydrophobic thickness (2DC) for each lipid bilayer from C36/LJ-PME, C36 and experiments (Expt.). Standard errors are given in parentheses. The experimental values with uncertainties for saturated PC lipids and POPC from 2011, Kučerka et al. [53] DOPC experimental values from earlier study of same group published in 2008 [56]. PE experimental values from their later study in 2015 [58]. PG experimental values from their 2014 paper [60]. DHPC experimental values from two separate publications [50, 51]. C36 values are from Zhuang et al. [52, 55] and Leonard et al. [3], and standard errors are less than 0.3 Å if not provided.
| Lipid | Temperature (K) | DB (Å) | DHH (Å) | 2DC (Å) | |||||
|---|---|---|---|---|---|---|---|---|---|
| C36/LJPME | C36 | Expt. | C36/LJPME | Expt. | C36/LJPME | C36 | Expt. | ||
| DPPC | 323.15 | 38.5 (0.1) | 39.6 | 39.0 (0.8) | 37.6 (0.2) | 38.4 | 28.2 (0.1) | 28.9 | 28.5 (0.6) |
| 333.15 | 38.3 (0.1) | 38.9 | 38.1 (0.7) | 38.0 (0.1) | 34.6 | 28.1 (0.2) | 28.5 | 27.9 (0.6) | |
| DMPC | 303.15 | 34.6 (0.2) | 36.2 | 36.7 (0.7) | 33.6 (0.2) | 35.3 | 24.7 (0.1) | 25.6 | 25.7 (0.5) |
| DLPC | 303.15 | 29.7 (0.1) | 31.0 | 32.6 (0.7) | 29.8 (0.2) | 29.8 | 20.3 (0.1) | 20.9 | 21.7 (0.4) |
| POPC | 303.15 | 37.1 (0.2) | 37.4 | 39.1 (0.8) | 37.3 (0.3) | 36.5 | 27.7 (0.2) | 28.1 | 28.8 (0.6) |
| DOPC | 303.15 | 36.0 (0.2) | 38.7 | 37.2 (0.1) | 37.0 | 27.4 (0.1) | 28.8 | ||
| Absolute Deviation (PC) | 4.8% | 2.9% | 1.9% | 3.5% | 2.0% | ||||
| DHPC | 321.15 | 36.6 (0.3) | 38.7 (0.1) | 38.4 (0.4) | 38.2 | 27.8 (0.3) | 28.9 (0.1) | 27.6 | |
| 333.15 | 35.7 (0.3) | 37.7 (0.3) | 36.8 | 37.8 (0.3) | 38.0 | 27.3 (0.2) | 28.4 (0.1) | 27.1 | |
| Absolute Deviation (Ether) | 3.0% | 3.3% | 0.5% | 0.7% | 4.8% | ||||
| POPE | 308.15 | 40.7 (0.3) | 43.0 | 40.5 (0.8) | 39.8 (0.3) | 38.3 | 31.1 (0.2) | 32.6 | 32.1 (0.6) |
| Absolute Deviation (PE) | 0.5% | 6.2% | 3.9% | 3.1% | 1.6% | ||||
| DMPG | 303.15 | 34.2 (0.3) | 33.3 | 33.8 (0.7) | 34.5 (0.3) | 34.6 | 25.6 (0.3) | 24.0 | 24.5 (0.5) |
| 323.15 | 32.3 (0.3) | 31.5 | 32.6 (0.7) | 33.2 (0.3) | 34.6 | 24.5 (0.3) | 23.0 | 23.7 (0.5) | |
| 333.15 | 32.2 (0.2) | 31.1 | 32.0 (0.7) | 32.8 (0.1) | 33.8 | 24.2 (0.1) | 22.8 | 23.4 (0.5) | |
| POPG | 303.15 | 36.8 (0.3) | 36.2 | 37.6 (0.8) | 37.2 (0.2) | 36.6 | 28.3 (0.2) | 27.2 | 28.5 (0.5) |
| Absolute Deviation (PG) | 1.2% | 2.9% | 2.2% | 3.0% | 3.0% | ||||