Table 1.
Deviations of χ2 of the experimental SAXS curve for LC-18t from the simulated curves based on FMO and MD calculations
| LC-18t modela | CRYSOL | WAXSiS | PEPSI-SAXS |
|---|---|---|---|
| Model1/FMO | 20.05 | 23.18 | 22.26 |
| Model1/MD(1) | 17.56 | 20.21 | 18.79 |
| Model1/MD(2) | 3.28 | 3.14 | 3.29 |
| Model2/FMO | 132.13 | 160.20 | 108.18 |
| Model2/MD(1) | 17.85 | 24.08 | 25.38 |
| Model2/MD(2) | 17.90 | 27.22 | 4.70 |
| Model2/MD(3) | 8.47 | 15.12 | 7.82 |
| Model2/MD(4) | 19.08 | 35.77 | 15.76 |
| Model3/FMO | 2.59 | 5.99 | 10.63 |
| Model3/MD(1) | 7.04 | 10.23 | 8.26 |
| Model3/MD(2) | 7.51 | 4.51 | 14.11 |
| Model3/MD(3) | 2.62 | 3.50 | 4.47 |
| Model3/MD(4) | 7.06 | 9.37 | 1.78 |
| Model3/MD(5) | 9.46 | 11.94 | 5.77 |
| Model4/FMO | 2.11 | 4.15 | 5.59 |
| Model4/MD(1) | 25.32 | 29.8 | 13.12 |
| Model4/MD(2) | 29.25 | 30.17 | 28.78 |
a
The number after MD identifies the cluster (a group of structures).