Table 1. Simulation Conditions and the Purpose for Each Screening Step for the FF MARTINI Parameters.
screening step | box side (nm) | no. of molecules | concentration (mM) | replicas | purpose/criteria |
---|---|---|---|---|---|
0 | 24.5 | 1200 | 135 | 1 | initial assessment of tube formation |
1600 | 181 | 1 | |||
1 | 12.5 | 300 | 256 | 1 | screening for AP > 2 and tube-compatible structures |
17.0 | 800 | 267 | 1 | ||
2 | 24.5 | 1200 | 135 | 1 | screening for tube formation |
1600 | 181 | 1 | |||
3 | 17.0 | 50 | 17 | 4 | screening for reproducibility in tube formation at various concentrations in medium-sized boxes |
100 | 33 | 4 | |||
200 | 67 | 4 | |||
300 | 100 | 4 | |||
500 | 167 | 4 | |||
600 | 200 | 4 | |||
800 | 267 | 4 | |||
1000 | 333 | 4 | |||
1200 | 400 | 4 | |||
1400 | 467 | 4 | |||
1600 | 533 | 4 |