TABLE 1.
Volumetric results from simulations using the six-parameter volumetric analysis for total lipid volume (VL) and component volumes for water (VW), chain methylene (VCH2), terminal methyl (VCH3), phosphate (Vphos), choline (Vchol), carbonyl + glycerol (VCG), total head (VH), total chains (VC), and r = VCH3 / VCH2
| Simulated
|
Experiment 60.6
|
|||||
|---|---|---|---|---|---|---|
| A (Å2) | 55 | 59.7 | 60.7 | 61.7 | 65 | |
| VL (Å3) | 1061.3 | 1072.0 | 1072.3 | 1070.4 | 1074.6 | 1101 |
| VW | 29.5 | 29.5 | 29.5 | 29.5 | 29.5 | 30.0 |
| Vchol | 109.4 | 109.7 | 105.5 | 109.7 | 108.1 | – |
| Vphos | 69.7 | 68.5 | 72.85 | 68.0 | 69.2 | – |
| VCG | 142.6 | 145.3 | 145.6 | 145.6 | 147.3 | – |
| VCH2 | 26.3 | 26.7 | 26.8 | 26.7 | 26.9 | 27.7 |
| VCH3 | 54.0 | 53.7 | 53.0 | 52.9 | 52.8 | 52.6 |
| VH | 321.6 | 323.5 | 323.9 | 323.4 | 324.5 | 331 |
| VC | 739.7 | 748.5 | 748.4 | 747.1 | 750.1 | 770 |
| r | 2.05 | 2.01 | 1.98 | 1.98 | 1.97 | 1.9 |
Experimental column from Kučerka et al. (6).