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
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_zymntzfb6w2h_0
Files colabfitspec.json

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