Table 1. The bending rigidity, K c, for each of the simulations. Errors were calculated, including convergence testing, as described in the ESI (Fig. S2–S5). All the coarse-grained simulations were run at 323 K, with the exception of the two component POPE/POPG bilayers which were run at 313 K. The protein area density was estimated by calculating the average area of the last 20% of each simulation and inferring the protein area using the appropriate area per lipid value calculated from the control simulations.
Sim no. | Lipid composition | No. lipids | Forcefield | Duration (μs) | Protein | Area density | K c (kT) |
1 | POPC | 1500 | AT | 0.5 | — | — | 29.8 ± 5.5 |
2 | 1500 | CG | 0.5 | — | — | 25.2 ± 2.2 | |
5 | — | — | 25.5 ± 0.5 | ||||
3 | 54 684 | CG | 5 | — | — | 30.9 ± 1.3 | |
4 | 37 249 | CG | 5 | +144 Aqp0 | 29% | 37.3 ± 3.6 | |
5 | 55 584 | CG | 5 | +144 Kir2.2 | 11% | 16.1 ± 0.7 | |
6 | POPE/POPG 3 : 1 | 41 472 | CG | 5 | — | — | 21.2 ± 1.8 |
7 | 28 888 | CG | 5 | +144 BtuB | 28% | 10.2 ± 1.1 | |
8 | 26 832 | CG | 5 | +100 OmpF | 37% | 19.4 ± 2.2 | |
9 | 25 448 | CG | 5 | +72 BtuB/72 OmpF | 40% | 16.6 ± 1.2 | |
10 | DOPC/SM/CHOL 8 : 1 : 1 | 53 964 | CG | 5 | — | — | 25.0 ± 2.0 |
11 | 53 964 | CG | 5 | +108 tN-Ras | <1% | 23.8 ± 2.2 | |
12 | DOPC/SM/CHOL 2 : 2 : 6 | 53 964 | CG | 5 | — | — | 49.1 ± 6.7 |
13 | 53 964 | CG | 5 | +108 tN-Ras | <1% | 51.1 ± 2.9 |