Table 1. List of trajectories.
System |
Medium
|
Length of independent trajectories | Sampling time | ||
---|---|---|---|---|---|
1 | Bcl-xl+BH3Bak | Implicit water | 100ns, 100ns | 200 ns | |
2 | Bcl-xl+BH3Bak | Implicit membrane | 100ns, 100ns | 200 ns | |
3 | Bcl-xl+C-terminal | Implicit water | 30ns, 30ns | 60ns | |
4 | Uncomplexed Bcl-xl | Implicit water | 100 ns, 60ns, 60ns | 220 ns | |
5 | Uncomplexed Bcl-xl | Implicit membrane | 100ns, 60ns, 60ns | 220 ns | |
6 | Uncomplexed BH3Bak | Implicit water | 100ns, 60ns, 60ns | 220 ns | |
7 | Uncomplexed BH3Bak | Implicit membrane | 100ns, 60ns, 60ns | 220 ns | |
8 | Uncomplexed full Bak | Implicit membrane | 30ns, 30ns | 60ns | |
9 | Bcl-xl+full Bak | Implicit membrane | 20ns | 20ns | |
10 | Complexed/uncomplexed Bcl-xl | Explicit water/membrane | 20 different trajectories of 10ns each | 200ns (see Table S6 for details) | |
Total | ~1.6 µs |