Table 1.
Insertion mechanism of the ALPS motif of ArfGAP1 in a DOPC/DOG (85:15) bilayer
| MD run | MD length | Insertion sequence |
Protein-bilayer LJ (kJ/mol)b | |||||
|---|---|---|---|---|---|---|---|---|
| Insertion 1 |
Insertion 2 |
|||||||
| Time (ns) | Amino acid | Defect size before insertion (nm2)a | Time (ns) | Amino acid | Defect size before insertion (nm2)a | |||
| MD a | 1 μs | 59 | F26 | 0.29 | - | - | - | −295 |
| MD b | 1 μs | 52 | F26 | 0.75 | 437 | F4 | 0.52 | −591 |
| MD c | 400 ns | 47 | F26 | 0.23 | 218 | F4 | 0.21 | −552 |
| MD d | 400 ns | 86 | F26 | 0.21 | - | - | - | −318 |
| MD e | 400 ns | 103 | L12 | 0.24 | - | - | - | −442 |
The defect size before insertion is the average value over the last nanosecond preceding insertion.
The average protein-bilayer LJ energy is computed in the time window between 300 and 400 ns.