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Name TSFF_PLOS_2022
Extended ID TSFF_PLOS_2022_QuinnPatelKohHainesNorrbyHelquistWiest__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

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.
For other citation formats, see the DataCite Fabrica page for this dataset.
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
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_a0bxs66goqvv_0
Files colabfitspec.json

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