Dataset
Chig-AIMD_scaffold_test
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| Name | Chig-AIMD_scaffold_test |
|---|---|
| Extended ID | Chig-AIMD_scaffold_test__Wang-He-Li-Shao-Liu__DS_zmzkyvep8l55_0 |
| Description | Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records. |
| Authors |
Tong Wang Xinheng He Mingyu Li Bin Shao Tie-Yan Liu |
| DOI |
10.60732/e9f3507f
https://commons.datacite.org/doi.org/10.60732/e9f3507f https://doi.datacite.org/dois/10.60732%2Fe9f3507f https://doi.org/10.60732/e9f3507f Cite as: Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD scaffold test." ColabFit, 2023. https://doi.org/10.60732/e9f3507f. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (37.35%) H (43.98%) N (6.63%) O (12.05%) |
| Number of Configurations | 199,000 |
| Number of Atoms | 33,034,000 |
| Links |
https://doi.org/10.1038/s41597-023-02465-9 https://doi.org/10.6084/m9.figshare.22786730.v4 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_zmzkyvep8l55_0 |
| Files | colabfitspec.json |
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