Table 1.
Ensembles analyzed and refined.
| Force field | Water model | Time(μs) | Rg Force field(Å) | Rg Reweighted(Å) | Rh Force field(Å) | Rh Reweighted(Å) |
|---|---|---|---|---|---|---|
| A12 | TIP3P | 5 | 15.4 ± 0.1 | 19 ± 1 | 20.8 ± 0.1 | 23.0 ± 0.1 |
| A99SB-ILDN | TIP3P | 5 | 15.3 ± 0.2 | 16.0 ± 0.3 | 20.6 ± 0.3 | 21.3 ± 0.3 |
| C22* | TIP3P | 6 | 17.1 ± 0.4 | 23 ± 1 | 22.2 ± 0.3 | 26.1 ± 0.5 |
| A99SB-ILDN | TIP4P-EW | 5 | 17.9 ± 0.8 | 24 ± 1 | 22.8 ± 0.6 | 26.4 ± 0.6 |
| C22* | TIP4P-D | 20 | 23.3 ± 0.6 | 29.3 ± 0.9 | 26.7 ± 0.3 | 29.6 ± 0.4 |
| A99SB-ILDN | TIP4P-D | 11 | 25.7 ± 0.1 | 31 ± 1 | 27.2 ± 0.6 | 30 ± 1 |
| A12 | TIP4P-D | 11 | 29.7 ± 0.5 | 34.1 ± 0.3 | 29.7 ± 0.2 | 32 ± 0.5 |
| A03ws | TIP4P/2005 | 20 | 30 ± 2 | 34.3 ± 0.6 | 29.1 ± 1.1 | 32 ± 1 |
| A99SB-disp | 1 | 73 | 26 ± 1 | 31.9 ± 0.6 | 27.7 ± 0.5 | 30.8 ± 0.4 |
| CHARMM362 | EEF1-SB | 3.23 | 46 ± 4 | 35.4 ± 0.5 | 38 ± 3 | 33.1 ± 0.5 |
| Experiment | 35.5 ± 0.5 | 28.6 ± 0.7 | ||||
1
A99SB-disp uses a modified version of the TIP4P-D water model.
2
CHARMM36 with EEF1-SB was only used for the metainference metadynamics simulations; here “force field” and “reweighted” refers to two different simulations with and without the experimental bias, respectively. 3 Metadynamics simulation time.