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  1. A000N/project.json +190 -0
  2. A000N/records.jsonl +3 -0
  3. A000X/project.json +189 -0
  4. A001H/project.json +199 -0
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  17. A002X/project.json +243 -0
  18. A002X/records.jsonl +3 -0
  19. A0032/project.json +192 -0
  20. A0032/records.jsonl +3 -0
  21. A003D/project.json +192 -0
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  27. A003Y/project.json +714 -0
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  29. A0048/project.json +191 -0
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  31. A004E/project.json +198 -0
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  35. A004H/project.json +202 -0
  36. A004H/records.jsonl +3 -0
  37. A004O/project.json +192 -0
  38. A004O/records.jsonl +3 -0
  39. A005C/project.json +194 -0
  40. A005C/records.jsonl +3 -0
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  42. A005R/records.jsonl +3 -0
  43. A005W/project.json +197 -0
  44. A005W/records.jsonl +3 -0
  45. A0068/project.json +200 -0
  46. A0068/records.jsonl +3 -0
  47. A006C/project.json +257 -0
  48. A006C/records.jsonl +3 -0
  49. A006T/project.json +309 -0
  50. A006T/records.jsonl +0 -0
A000N/project.json ADDED
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+ {
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+ "accession": "A000N",
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+ "published": true,
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+ "metadata": {
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+ "NAME": "Dynarepo 1EMV",
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+ "DESCRIPTION": "PPI from PDBbind, Classical MD simulations, 3 replicates of 500 ns",
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+ "AUTHORS": [
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+ "Omid Mokhtari",
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+ "Hamed Khakzad",
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+ "Yasaman Karami"
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+ ],
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+ "GROUPS": [
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+ "Delta team, Inria center at the University of Lorraine"
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+ ],
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+ "CONTACT": "[email protected]",
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+ "PROGRAM": "GROMACS",
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+ "VERSION": "2024.2",
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+ "TYPE": "trajectory",
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+ "METHOD": "Classical MD",
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+ "LICENSE": "Apache License 2.0",
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+ "LINKCENSE": "https://www.apache.org/licenses/LICENSE-2.0",
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+ "CITATION": "DynaRepo citation",
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+ "THANKS": "DynaRepo Acknowledgements",
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+ "PDBIDS": [
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+ "1EMV"
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+ ],
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+ "P13479",
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+ ],
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+ "Colicin-E9 immunity protein",
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+ "Colicin-E9",
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+ "Disordered"
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+ "TEMP": 310,
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+ "ENSEMBLE": "NPT",
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+ "FF": [
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+ {
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+ "name": "protein-protein interaction A-B",
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+ "agent_1": "protein A",
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+ "selection_1": "chain A",
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+ "type": "protein-protein"
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+ "hbonds",
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+ "interactions",
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+ "pca",
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+ "pockets",
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+ "rgyr",
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+ "rmsd-pairwise",
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+ }
A000N/records.jsonl ADDED
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1
+ {
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+ "accession": "A001P",
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+ "published": true,
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+ "metadata": {
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+ "NAME": "Dynarepo 1PVH",
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+ "DESCRIPTION": "PPI from PDBbind, Classical MD simulations, 3 replicates of 500 ns",
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+ "AUTHORS": [
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+ "Omid Mokhtari",
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+ "Hamed Khakzad",
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+ "Yasaman Karami"
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+ ],
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+ "GROUPS": [
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+ "Delta team, Inria center at the University of Lorraine"
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+ ],
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+ "PROGRAM": "GROMACS",
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+ "METHOD": "Classical MD",
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+ "LICENSE": "Apache License 2.0",
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+ "LINKCENSE": "https://www.apache.org/licenses/LICENSE-2.0",
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+ "CITATION": "DynaRepo citation",
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+ "THANKS": "DynaRepo Acknowledgements",
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+ "LINKS": null,
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+ "PDBIDS": [
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+ "1PVH"
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+ "Interleukin-6 receptor subunit beta",
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+ "Fibronectin type-III 1",
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+ "Fibronectin type-III 2",
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+ "Leukemia inhibitory factor"
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+ "clusters-03",
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+ "dist-perres",
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+ "energies",
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+ "fluctuation",
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+ "hbonds",
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+ "interactions",
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+ "pca",
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+ "pockets",
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+ "rgyr",
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+ "rmsd-pairwise",
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+ "rmsd-perres",
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+ "rmsds",
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+ "sasa",
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+ "tmscores"
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+ ],
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+ "mdIndex": 0,
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+ "mdNumber": 1,
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+ "refframe": 0,
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+ "internalId": "6840352be610ae76f16bc831",
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+ "creationDate": "2025-06-04T11:59:39.000Z",
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+ "identifier": "A002X"
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+ }
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@@ -0,0 +1,3 @@
 
 
 
 
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+ "NAME": "Dynarepo 3BH6",
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+ "DESCRIPTION": "PPI from PDBbind, Classical MD simulations, 3 replicates of 500 ns",
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+ "AUTHORS": [
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+ "Omid Mokhtari",
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+ "Hamed Khakzad",
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+ "Yasaman Karami"
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+ ],
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+ "GROUPS": [
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+ "Delta team, Inria center at the University of Lorraine"
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+ ],
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+ "CONTACT": "[email protected]",
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+ "PROGRAM": "GROMACS",
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+ "TYPE": "trajectory",
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+ "METHOD": "Classical MD",
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+ "LICENSE": "Apache License 2.0",
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+ "LINKCENSE": "https://www.apache.org/licenses/LICENSE-2.0",
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+ "CITATION": "DynaRepo citation",
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+ "THANKS": "DynaRepo Acknowledgements",
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+ "LINKS": null,
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+ "PDBIDS": [
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+ "3BH6"
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+ ],
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