Table 4. Luzzati Thickness (DB) and Distance between Phosphate Units in the Headgroups (DHH) for the New and Old Force Field and Results from Experiment10,47−49 a.
|
DB (nm) |
DHH (nm) |
||||||
|---|---|---|---|---|---|---|---|
| lipid | temp. (K) | old FF | new FF | exp. | old FF | new FF | exp. |
| DMPC | 303 | 3.50 | 3.58 | 3.67 | 3.49 | 3.56 | 3.53 |
| POPC | 303 | 3.75 | 3.75 | 3.91 | 3.71 | 3.76 | 3.70 |
| DPPC | 323 | 3.82 | 3.84 | 3.90 | 3.79 | 3.83 | 3.80 |
a
The errors in the Luzzati and phosphate thickness from simulations are all less than ±0.04 and ±0.05 nm, respectively. The uncertainties in the experimental Luzzati thickness are all within ±0.08 nm.