TABLE II.
Parameters of the continuous distribution model fitted to the area profiles obtained from MD simulation of a DOPC bilayer (5.4 water per lipid, Fig. 5) and equivalent quantities directly determined from the MD snapshot. Alipid determined from the fit was (56.53 ± 0.04) Å2 and 57.06 Å2 in the simulation.
| l / Å | σ / Å | V / Å3 | ||||
|---|---|---|---|---|---|---|
| Lipid component | Model fit | Simulation | Model fit | Simulation | Model fit | Simulation |
| two methyls, m | 1.66 ± 0.01 | 16.31 … 16.84 | n/a | n/a | 93.8 ± 0.6 | 101.4 |
| methylenes, hc | 15.14 ± 0.01 | 2.52 ± 0.01 | 2.70 … 3.34 | 855.9 ± 0.9 | 856.3 | |
| carbonyl-glyc, cg | 3.06 ± 0.02 | 3.22 … 3.75 | 1.97 ± 0.01 | 1.61 … 2.23 | 142.9 ± 0.4 | 143.9 |
| phosphate, p | 2.48 ± 0.07 | 1.77 … 2.21 | 1.63 ± 0.01 | 1.60 … 1.62 | 56.2 ± 0.4 | 53.7 |
| choline, c | 0.39 ± 0.12 | 0.43 … 1.18 | 2.41 ± 0.01 | 1.65 … 2.35 | 121.1 ± 0.4 | 120.4 |