Table 2 Native macrostate statistics from all MSMs built with CG simulations from all protein-specific models and the multi-protein model
From: Machine learning coarse-grained potentials of protein thermodynamics
Protein-specific | Multi-protein | Reference | |||||||
|---|---|---|---|---|---|---|---|---|---|
Protein | Macro prob. (%) | Mean RMSD (Å) | Min RMSD (Å) | Macro prob. (%) | Mean RMSD (Å) | Min RMSD (Å) | Macro prob. (%) | Mean RMSD (Å) | Min RMSD (Å) |
Chignolin | 19.7 ± 0.8 | 0.7 ± 0.4 | 0.2 | 33.4 ± 0.6 | 1.2 ± 0.6 | 0.2 | 57.5 ± 0.6 | 1.0 ± 0.4 | 0.1 |
Trp-Cage | 93.2 ± 0.7 | 2.8 ± 0.5 | 1.0 | 81.1 ± 12.0 | 2.9 ± 0.5 | 1.0 | 30.1 ± 3.9 | 2.5 ± 0.8 | 0.4 |
BBA | 41.1 ± 1.8 | 3.8 ± 1.0 | 1.6 | 17.5 ± 1.4 | 4.4 ± 1.0 | 1.6 | 5.24 ± 0.9 | 3.9 ± 1.3 | 1.1 |
WW-Domain | 15.4 ± 2.5 | 2.5 ± 0.5 | 1.1 | — | — | — | 45.5 ± 1.1 | 2.7 ± 1.1 | 0.7 |
Villin | 77.3 ± 8.9 | 2.7 ± 0.9 | 0.8 | 77.7 ± 13.0 | 2.9 ± 0.9 | 1.0 | 69.2 ± 1.4 | 3.4 ± 1.8 | 0.5 |
NTL9 | 32.0 ± 2.2 | 2.4 ± 0.9 | 0.6 | — | — | — | 15.3 ± 3.5 | 1.6 ± 0.9 | 0.3 |
BBL | 95.0 ± 0.5 | 2.8 ± 1.2 | 1.0 | 47.8 ± 8.3 | 2.4 ± 0.6 | 0.9 | 30.5 ± 2.7 | 3.1 ± 1.3 | 0.7 |
Protein B | 71.6 ± 1.6 | 5.6 ± 1.0 | 2.3 | 75.8 ± 6.4 | 3.3 ± 0.5 | 2.0 | 30.1 ± 0.4 | 4.4 ± 1.4 | 1.2 |
Homeodomain | 77.6 ± 14.0 | 2.8 ± 0.4 | 1.8 | 98.5 ± 0.4 | 2.4 ± 0.3 | 1.5 | 53.5 ± 1.9 | 2.3 ± 1.5 | 0.3 |
Protein G | 64.8 ± 3.9 | 2.7 ± 0.5 | 1.4 | 2.1 ± 0.9 | 2.2 ± 0.4 | 1.2 | 17.1 ± 1.6 | 2.9 ± 1.9 | 0.6 |
α3D | 90.5 ± 6.9 | 3.2 ± 0.2 | 2.4 | 96.4 ± 2.4 | 3.4 ± 0.3 | 2.2 | 67.9 ± 1.2 | 3.5 ± 0.7 | 1.8 |
λ-repressor | 77.4 ± 10.7 | 4.3 ± 0.5 | 2.1 | 79.1 ± 7.0 | 4.6 ± 0.7 | 2.8 | 21.9 ± 0.5 | 4.5 ± 1.2 | 0.8 |
