Table 1.
List of potential sets studied indicating were the interactions in each are taken from and how those interactions were fitted; (all) indicates that both the cross and pure interactions were fitted, (cross) indicates that just the cross interactions were fitted. Key refers to the key cross-interactions (ALC-HEAD, HEAD-H2O4, ALC-H2O4, TAIL-H2O4, RING-H2O4).
| Potential Set | CHOL | FFA | Water | CHOL-FFA | CHOL-Water | FFA-Water | Key |
|---|---|---|---|---|---|---|---|
| Simple | pure | pure | pure | binary (cross) | binary (cross) | binary (cross) | |
| Mixture A | CHOL-FFA (all) | CHOL-FFA (all) | CHOL-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture B | CHOL-FFA (all) | CHOL-FFA (all) | FFA-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture C | CHOL-FFA (all) | FFA-water (all) | CHOL-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture D | CHOL-FFA (all) | FFA-water (all) | FFA-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture E | CHOL-water (all) | CHOL-FFA (all) | CHOL-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture F | CHOL-water (all) | CHOL-FFA (all) | FFA-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture G | CHOL-water (all) | FFA-water (all) | CHOL-water (all) | binary (all) | binary (all) | binary (all) | |
| Mixture H | CHOL-water (all) | FFA-water (all) | FFA-water (all) | binary (all) | binary (all) | binary (all) | |
| Bilayer | bilayer (all) | bilayer (all) | bilayer (all) | bilayer (all) | bilayer (all) | bilayer (all) | |
| Updated | pure | pure | pure | binary (cross) | binary (cross) | binary (cross) | bilayer (key) |
| Final | pure | pure | pure | binary (cross) | binary (cross) | binary (cross) | bilayer* (key) |
*
After the ALC-HEAD interaction is shifted through equation (3). Numerical tables of the potentials can be obtained by contacting the authors.