Dataset
SPICE_2023
Species content of dataset
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| Name | SPICE_2023 |
|---|---|
| Extended ID | SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Markland__DS_kg0dv12aiq97_0 |
| Description | SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. Subsets of the dataset include the following: dipeptides: these provide comprehensive sampling of the covalent interactions found in proteins; solvated amino acids: these provide sampling of protein-water and water-water interactions; PubChem molecules: These sample a very wide variety of drug-like small molecules; monomer and dimer structures from DES370K: these provide sampling of a wide variety of non-covalent interactions; ion pairs: these provide further sampling of Coulomb interactions over a range of distances. |
| Authors |
Peter Eastman Pavan Kumar Behara David L. Dotson Raimondas Galvelis John E. Herr Josh T. Horton Yuezhi Mao John D. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni De Fabritiis Thomas E. Markland |
| DOI |
10.60732/a613a175
https://commons.datacite.org/doi.org/10.60732/a613a175 https://doi.datacite.org/dois/10.60732%2Fa613a175 https://doi.org/10.60732/a613a175 Cite as: Eastman, P., Behara, P. K., Dotson, D. L., Galvelis, R., Herr, J. E., Horton, J. T., Mao, Y., Chodera, J. D., Pritchard, B. P., Wang, Y., Fabritiis, G. D., and Markland, T. E. "SPICE 2023." ColabFit, 2023. https://doi.org/10.60732/a613a175. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy formation_energy |
| Elements |
Br (0.28%)
C (36.34%) Ca (0.0%) Cl (0.78%) F (1.07%) H (45.83%) I (0.05%) K (0.02%) Li (0.0%) N (6.88%) Na (0.01%) O (6.77%) P (0.14%) S (1.83%) |
| Number of Configurations | 116,504 |
| Number of Atoms | 3,382,829 |
| Publication Link | https://doi.org/10.1038/s41597-022-01882-6 |
| Data Source Link | https://doi.org/10.5281/zenodo.8222043 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_kg0dv12aiq97_0 |
| Downloads | 9 |
| Files | colabfitspec.json |
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