Table 5.
Compressibility (KA) of the fully hydrated pure lipid membrane comparing experimental measurements with simulations using the Drude polarizable force field and the C36 additive force field. Error estimations are based on block-averaging approach by dividing the simulation trajectories into two blocks. Hydration numbers are listed in Table 1.
| Lipid | T (K) | K A(mN/m) | ||
|---|---|---|---|---|
| Expt. | Drude | Additive | ||
| DPPC | 323 | 23195 231114 |
393±11 | 238±35113 220114 |
| DMPC | 303 | 23418 234114 |
550±65 | 250±29113 210114 |
| DLPC | 303 | - | 288±17 | 268±24113 |
| POPC | 293 | - | 627±100 | 254±28116 |
| 303 | 180–330114,123 | 709±26 | 298±30116 260114 |
|
| 323 | - | 324±38 | 267±32116 | |
| 333 | - | 313±29 | 272±30116 | |
| DOPC | 293 | 264118 | 452±139 | 282±34116 |
| 298 | 300114 | - | 285114 | |
| 303 | 184–26518,118,124 | 623±40 | 256±29116 | |
| 323 | 254118 | 305±41 | 246±31116 | |
| 333 | 26518 | 378±15 | 242±36116 | |
| DPPE | 342 | - | 503±15 431.8±24§ |
271±22116 |
| POPE | 303 | 233114 | 1594±11 363.6±0.3§ |
282±29116 |
| 310 | 233114 | - | 270114 | |
| DOPE | 298 | - | 1479±98 215±10§ |
282±23116 |
| 298 | - | - | 255114 | |
‡
Results for additive force field were taken from published studies with the CHARMM C3616 force field and other related models113,116
§
Values obtained from simulations generated with a pair-specific Lennard-Jones Rmin (NBFIX) of 3.91 Å between the amino nitrogen and phosphate oxygen rather than the value of 3.71 Å generated from the standard combination rule.