TABLE I.
Parameters of the continuous distribution model fitted to the area profiles obtained from MD simulation of a DMPC bilayer (6 waters per lipid, Fig. 4) and equivalent quantities directly determined from the MD snapshot (see text). The parameters σ refer to the interface of the respective sub-molecular component with that on the preceding row. Alipid determined from the fit was (59.50 ± 0.04) Å2 and 59.43 Å2 in the simulation.
| l / Å | σ / Å | V / Å3 | ||||
|---|---|---|---|---|---|---|
| Lipid component | Model fit | Simulation | Model fit | Simulation | Model fit | Simulation |
| two methyls, m | 1.77 ± 0.01 | 12.81 … 13.29 | n/a | n/a | 105.3 ± 0.6 | 108.4 |
| methylenes, hc | 11.20 ± 0.01 | 2.68 ± 0.01 | 2.72 … 2.87 | 666.4 ± 0.8 | 665.7 | |
| carbonyl-glyc, cg | 3.45 ± 0.02 | 3.07 … 3.54 | 2.69 ± 0.01 | 2.17 … 2.68 | 150.7 ± 0.3 | 145.3 |
| phosphate, p | 1.50 ± 0.08 | 1.99 | 2.42 ± 0.01 | 2.13 … 2.41 | 54.5 ± 0.3 | 53.7 |
| choline, c | 1.78 ± 0.15 | 0.90 … 1.20 | 2.78 ± 0.01 | 2.13 … 2.70 | 121.0 ± 0.4 | 120.4 |