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. 2023 Dec 19;20(1):224–238. doi: 10.1021/acs.jctc.3c01015

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