Dataset
SPICE_2023
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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 |
| Links |
https://doi.org/10.5281/zenodo.8222043 https://doi.org/10.1038/s41597-022-01882-6 |
| Configuration Sets by Name |
SPICE_DES_Monomers_Single_Points_Dataset_v1.1 — Configurations in the SPICE dataset from SPICE DES Monomers Single Points Dataset v1.1 SPICE_DES370K_Single_Points_Dataset_Supplement_v1.0 — Configurations in the SPICE dataset from SPICE DES370K Single Points Dataset Supplement v1.0 SPICE_DES370K_Single_Points_Dataset_v1.0 — Configurations in the SPICE dataset from SPICE DES370K Single Points Dataset v1.0 SPICE_Dipeptides_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE Dipeptides Single Points Dataset v1.2 SPICE_Ion_Pairs_Single_Points_Dataset_v1.1 — Configurations in the SPICE dataset from SPICE Ion Pairs Single Points Dataset v1.1 SPICE_PubChem_Set_1_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE PubChem Set 1 Single Points Dataset v1.2 SPICE_PubChem_Set_2_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE PubChem Set 2 Single Points Dataset v1.2 SPICE_PubChem_Set_3_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE PubChem Set 3 Single Points Dataset v1.2 SPICE_PubChem_Set_4_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE PubChem Set 4 Single Points Dataset v1.2 SPICE_PubChem_Set_5_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE PubChem Set 5 Single Points Dataset v1.2 SPICE_PubChem_Set_6_Single_Points_Dataset_v1.2 — Configurations in the SPICE dataset from SPICE PubChem Set 6 Single Points Dataset v1.2 SPICE_Solvated_Amino_Acids_Single_Points_Dataset_v1.1 — Configurations in the SPICE dataset from SPICE Solvated Amino Acids Single Points Dataset v1.1 |
| Configuration Sets by ID |
CS_SPICE_DES370K_Single_Points_Dataset_Supplement_v1.0_DS_kg0dv12aiq97_0 CS_SPICE_DES370K_Single_Points_Dataset_v1.0_DS_kg0dv12aiq97_0 CS_SPICE_DES_Monomers_Single_Points_Dataset_v1.1_DS_kg0dv12aiq97_0 CS_SPICE_Dipeptides_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_Ion_Pairs_Single_Points_Dataset_v1.1_DS_kg0dv12aiq97_0 CS_SPICE_PubChem_Set_1_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_PubChem_Set_2_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_PubChem_Set_3_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_PubChem_Set_4_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_PubChem_Set_5_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_PubChem_Set_6_Single_Points_Dataset_v1.2_DS_kg0dv12aiq97_0 CS_SPICE_Solvated_Amino_Acids_Single_Points_Dataset_v1.1_DS_kg0dv12aiq97_0 |
| Calculated Properties | |
| ColabFit ID | DS_kg0dv12aiq97_0 |
| Files | colabfitspec.json |
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