Table 1 All-atom MD simulation dataset generated for this work and used for training and testing of NNPs
From: Machine learning coarse-grained potentials of protein thermodynamics
Protein | Sequence length (#aa) | Aggregated time (μs) | Min. RMSD (Å) |
|---|---|---|---|
Chignolin | 10 | 186 | 0.15 |
Trp-Cage | 20 | 195 | 0.45 |
BBA | 28 | 362 | 1.13 |
WW-Domain | 34 | 1362 | 0.73 |
Villin | 35 | 234 | 0.47 |
NTL9 | 39 | 776 | 0.32 |
BBL | 47 | 677 | 1.55 |
Protein B | 47 | 608 | 1.19 |
Homeodomain | 54 | 198 | 0.56 |
Protein G | 56 | 2266 | 0.55 |
α3D | 73 | 768 | 1.81 |
λ-repressor | 80 | 1422 | 0.82 |
