Table 1. Lipid Systems Studied by MD Simulationsa.
DOPC/DPPC/CHOL | DOPC/DPPC/CHOL | DOPC/DSPC/CHOL | DOPC/DSPC/CHOL | |
---|---|---|---|---|
Ld | Lo | Ld | Lo | |
0.66:0.19:0.15 | 0.12:0.58:0.3 | 0.74:0.09:0.17 | 0.12:0.56:0.32 | |
T = 15 °C | T = 15 °C | T = 22 °C | T = 22 °C | |
ALL-ATOM (AA) | NT = 400 | NT = 400 | NT = 400 | NT = 400 |
t = 60 ns | t = 60 ns | t = 60 ns | t = 60 ns | |
Martini Small (MS) | NT = 512 | NT = 512 | NT = 512 | NT = 512 |
t = 16 μs | t = 16 μs | t = 16 μs | t = 18 μs | |
Martini Large (ML) | NT = 2048 | NT = 2048 | NT = 2048 | NT = 2048 |
t = 6 μs | t = 6 μs | t = 6 μs | t = 6 μs |
T, simulation temperature; NT, number of lipids in the simulation; t, trajectory durations (neglecting initial equilibration phases) used for the analysis.