Table 3. Permeability Coefficients P for a Water Molecule Across a Hairpin SC Lipid Bilayer Collected from the Literaturea.
| model | P [cm s–1] | method | forcefield | ref |
|---|---|---|---|---|
| 1:0:0 | 5.4 × 10–10 | C | GR87 + BR | (24) |
| 1:0:0 | 5.9 × 10–7 | C | GR87 + BR | (33) |
| 1:1:1b | 1.1 × 10–5 | S | CHARMM36 | (15) |
| 1:1:1 | 4.0 × 10–9 | C | GR87 + BR | (24) |
| 1:1:1 | 2.7 × 10–10 | C | GR87 + BR | (32) |
| 1:1:1 | 3.7 × 10–5 | C | GR54a6/a7+BR | (34) |
| 2:2:1 | 4.9 × 10–9 | C | GR87 + BR | (24) |
a
All values are reported for T = 303 K by applying a temperature correction as in15,84 if needed (see Table S1 and related section for further comments). The model indicates system’s composition in terms of the molar ratio CER/CHOL/FFA, with CER [NS] 24:0/18:1, cholesterol, and protonated lignoceric acid. The method indicates the MD method used, constrained MD (C, PMcF + Kubo) and steered MD (S, forward–reverse method [43]). Forcefield abbreviations are: GROMOS-87 (GR87,25), GROMOS-54a6/a7 (GR54a6/a7,35), CHARMM36,37,38 and the Berger set for lipids (BR26), which also includes the parameters set for free fatty acids and cholesterol from ref (27).
b
Ceramide is CER [NP] 24:0/18:0.