Table 1 Summary of CGMD simulations conducted in this study.
Simulations | Membrane | Particles | Simulation box (X × Y × Z axis) nm | Duration | Replicas |
|---|---|---|---|---|---|
Lck-SH4-U | complex | 25,526 | 12 × 12 × 17 | 1 μs | 20 |
Lck-SH3 | complex | 25,686 | 12 × 12 × 20 | 1 μs | 20 |
Lck-SH2 | complex | 25,412 | 12 × 12 × 20 | 1 μs | 20 |
Lck-SH2,3,4-U | complex | 53,576 | 16 × 16 × 23 | 5 μs | 20 |
Lck-FL open | complex | 83,137 | 19 × 19 × 26 | 5 μs | 20 |
Lck-FL open | complex without PIPs | 79,099 | 19 × 19 × 26 | 5 μs | 20 |
Lck-FL open mut5 | complex | 83,194 | 19 × 19 × 26 | 5 μs | 20 |
Lck-FL closed | complex | 46,187 | 16 × 16 × 20 | 5 μs | 20 |
Lck-FL closed | complex without PIPs | 43,488 | 16 × 16 × 20 | 5 μs | 20 |
