Dataset
TSFF_PLOS_2022
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| Name | TSFF_PLOS_2022 |
|---|---|
| Extended ID | TSFF_PLOS_2022__Quinn-Patel-Koh-Haines-Norrby-Helquist-Wiest__DS_a0bxs66goqvv_0 |
| Description | One configuration of an enzyme: training data for a quantum-guided molecular mechanics model. |
| Authors |
Taylor R. Quinn Himani N. Patel Kevin H. Koh Brandon E. Haines Per-Ola Norrby Paul Helquist Olaf Wiest |
| DOI |
10.60732/e75f2602
https://commons.datacite.org/doi.org/10.60732/e75f2602 https://doi.datacite.org/dois/10.60732%2Fe75f2602 https://doi.org/10.60732/e75f2602 Cite as: Quinn, T. R., Patel, H. N., Koh, K. H., Haines, B. E., Norrby, P., Helquist, P., and Wiest, O. "TSFF PLOS 2022." ColabFit, 2023. https://doi.org/10.60732/e75f2602. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (29.06%) H (52.14%) N (6.84%) O (11.11%) S (0.85%) |
| Number of Configurations | 1 |
| Number of Atoms | 117 |
| Links |
https://doi.org/10.1371/journal.pone.0264960.s001 https://doi.org/10.1371/journal.pone.0264960 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_a0bxs66goqvv_0 |
| Files | colabfitspec.json |
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