Table 1.
List of all simulations performed. C36 refers to CHARMM36 force field for both protein and lipids; OPLS refers to that force field for protein and the united-atom lipids. Under simulation type, MD is purely equilibrium, while US refers to replica-exchange umbrella sampling. “[R]” indicates the use of helical restraints on the peptide. Error bars are derived from block averaging over five blocks of equal length. The aggregate simulation time is over 71 μs.
| Sequence | Force field | Simulation Type | T [°C] | Length [μs] | ΔGS→TM [kcal/mol] |
|---|---|---|---|---|---|
| L8 | C36 | MD | 50 | 10.0 | −0.98 ± 0.18 |
| L8 | C36 | MD | 120 | 7.2 | −0.79 ± 0.43 |
| L8 | C36 | MD | 150 | 5.0 | −0.54 ± 0.43 |
| L8 | C36 | MD | 160 | 2.5 | −1.08 ± 0.09 |
| L8 | C36 | MD [R] | 180 | 5.0 | −0.92 ± 0.30 |
| L8 | C36 | MD [R] | 210 | 5.0 | −1.14 ± 0.19 |
| L8 | C36 | US [R] | 50 | 3.8 | −2.86 ± 0.07 |
| L8 | C36 | US [R] | 120 | 3.0 | −1.27 ± 0.14 |
| L8 | C36 | US [R,x2] | 120 | 1.0 | −1.48 ± 0.14 |
| L8 | C36 | US [R] | 160 | 3.0 | −1.38 ± 0.12 |
| L8 | OPLS | US [R] | 50 | 3.0 | −1.27 ± 0.18 |
| L8 | OPLS | US [R] | 120 | 3.0 | −1.00 ± 0.18 |
| L8 | OPLS | US [R] | 160 | 3.0 | −1.61 ± 0.03 |
| L5 | C36 | MD | 150 | 2.1 | 3.29 ± 0.20 |
| L6 | C36 | MD | 150 | 2.2 | 1.44 ± 0.26 |
| L7 | C36 | MD | 120 | 3.0 | 0.61 ± 0.28 |
| L7 | C36 | MD | 150 | 2.2 | 0.57 ± 0.48 |
| L7 | C36 | MD | 160 | 2.4 | 0.99 ± 0.18 |
| L9 | C36 | MD [R] | 210 | 2.0 | −2.03 ± 0.39 |
| L10 | C36 | MD [R] | 210 | 2.8 | −2.65 ± 0.59 |