Table 1.
Overview of the Simulations Performed
| Description | Membrane Composition | Duration (μs) |
|---|---|---|
| 7TMD and linker domain, CG | PC (80%) + Chol (20%) | 8 × 10 |
| 7TMD and linker domain, CG | outer leaflet: PC (60%) + PE (15%) + Chol (25%) inner leaflet: PC (10%) + PE (40%) + PS (15%) + PIP2 (10%) + Chol (25%) |
8 × 10 |
| 7TMD and linker domain, CG, virtual site cholesterol (Melo et al., 2015) | PC (80%) + Chol (20%) | 3 × 10 |
| 7TMD and linker domain, CG | PC (80%) + Chol (20%) | 1 × 100 |
| SMO 7TM and linker domain, AT | PC (80%) + Chol (20%) | 3 × 0.2 |
| 7TMD PMF calculations, CG | PC (100%) | 32 × 1 per PMF |
| 7TMD and linker domain, CG | PC (100%) | 3 × 10 |
| Alternative conformation (Huang et al., 2018) of the 7TMD and linker domain, CG | PC (80%) + Chol (20%) | 8 × 10 |
The box size for equilibrium simulations was 10 × 10 × 13 nm3. The tail saturation pattern for phospholipids was 1-palmitoyl-2-oleoyl.