Table 2. 12-State Results for Trialanine with Amber99SB Force Field and TIP4PEW Water with MD Prior and Random Coil Prior.
| αL |
α |
β |
PII |
|||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 10 | 11 | 12 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | |||
| Amber 99SB & TIP4PEW | A-αL-II | A-αL-I | A-αL-III | A-α-II | A-α-I | A-α-III | A-β-II | A-β-I | A-β-III | A-PII-II | A-PII-I | A-PII-III | χ2 | |
| MD Prior | Winitial(σ) | 2.2(20) | 1.9(20) | 2.9(20) | 3.1(20) | 2.1(20) | 5.9(20) | 5.4(20) | 8.1(20) | 14.9(20) | 9.7(20) | 17.3(20) | 26.5(20) | 9.78 |
| Wbayesian(σ) | 2.3(2) | 1.6(1.4) | 2.5(2.1) | 3.4(2.9) | 1.7(1.6) | 3.8(3.2) | 1.4(1.3) | 1.1(1.1) | 1.8(1.7) | 10.6(6.3) | 3.7(2.8) | 66.0(6.6) | 3.43 | |
| RC Prior | Winitial(σ) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 8.3(20) | 16.59 |
| Wbayesian(σ) | 2.2(1.9) | 1.6(1.4) | 2.8(2.3) | 3.5(3) | 1.7(1.6) | 4.2(3.5) | 1.4(1.4) | 1.1(1.0) | 1.7(1.6) | 13.1(6.7) | 3.6(2.8) | 63.0(7.0) | 3.49 | |