Dataset
SPICE_2023
Download Dataset XYZ file
| Name | SPICE_2023 |
|---|---|
| Extended ID | SPICE_2023_EastmanBeharaDotsonGalvelisHerrHortonMaoChoderaPritchardWangFabritiisMarkland__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. |
| Elements |
Br (0.28%) C (36.34%) H (45.83%) N (6.88%) O (6.77%) P (0.14%) S (1.83%) Cl (0.78%) F (1.07%) I (0.05%) K (0.02%) Li (0.0%) Na (0.01%) Ca (0.0%) |
| Number of Data Objects | 116,504 |
| 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 https://github.com/openmm/spice-dataset |
| Configuration Sets by Name |
SPICE DES Monomers Single Points Dataset v1.1 — Configurations in the SPICE dataset from DES Monomers Single Points Dataset v1.1 SPICE DES370K Single Points Dataset Supplement v1.0 — Configurations in the SPICE dataset from DES370K Single Points Dataset Supplement v1.0 SPICE DES370K Single Points Dataset v1.0 — Configurations in the SPICE dataset from DES370K Single Points Dataset v1.0 SPICE Dipeptides Single Points Dataset v1.2 — Configurations in the SPICE dataset from Dipeptides Single Points Dataset v1.2 SPICE Ion Pairs Single Points Dataset v1.1 — Configurations in the SPICE dataset from Ion Pairs Single Points Dataset v1.1 SPICE PubChem Set 1 Single Points Dataset v1.2 — Configurations in the SPICE dataset from PubChem Set 1 Single Points Dataset v1.2 SPICE PubChem Set 2 Single Points Dataset v1.2 — Configurations in the SPICE dataset from PubChem Set 2 Single Points Dataset v1.2 SPICE PubChem Set 3 Single Points Dataset v1.2 — Configurations in the SPICE dataset from PubChem Set 3 Single Points Dataset v1.2 SPICE PubChem Set 4 Single Points Dataset v1.2 — Configurations in the SPICE dataset from PubChem Set 4 Single Points Dataset v1.2 SPICE PubChem Set 5 Single Points Dataset v1.2 — Configurations in the SPICE dataset from PubChem Set 5 Single Points Dataset v1.2 SPICE PubChem Set 6 Single Points Dataset v1.2 — Configurations in the SPICE dataset from PubChem Set 6 Single Points Dataset v1.2 SPICE Solvated Amino Acids Single Points Dataset v1.1 — Configurations in the SPICE dataset from Solvated Amino Acids Single Points Dataset v1.1 |
| Configuration Sets by ID |
CS_1w2k710t3mwo_0 CS_38ctnfdkg9rn_0 CS_xkx4nmuz6hfc_0 CS_mtbj5ph83oy7_0 CS_5sdoxf73h33f_0 CS_w8marykor3ke_0 CS_f6nkm1hwq5ca_0 CS_t2b0wkennp69_0 CS_69t0cn3l5uab_0 CS_yt2teomwbq6w_0 CS_vw4n66l0as2b_0 CS_asqwkmyy10ug_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_kg0dv12aiq97_0 |
| Files | colabfitspec.json |
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