Dataset
TSFF_PLOS_2022
Download Dataset XYZ file
| Name | TSFF_PLOS_2022 |
|---|---|
| Extended ID | TSFF_PLOS_2022_QuinnPatelKohHainesNorrbyHelquistWiest__DS_zymntzfb6w2h_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 |
| Elements |
C (29.06%) H (52.14%) N (6.84%) O (11.11%) S (0.85%) |
| Number of Data Objects | 1 |
| 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 | |
| Configuration Sets by ID | |
| Data Objects | |
| ColabFit ID | DS_zymntzfb6w2h_0 |
| Files | colabfitspec.json |
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