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  1. A000G/project.json +193 -0
  2. A000G/records.jsonl +3 -0
  3. A0019/project.json +310 -0
  4. A0019/records.jsonl +0 -0
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  39. A00FV/project.json +161 -0
  40. A00FV/records.jsonl +3 -0
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  48. A00IO/records.jsonl +3 -0
  49. A00JB/project.json +150 -0
  50. A00JB/records.jsonl +3 -0
A000G/project.json ADDED
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+ {
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+ "accession": "A000G",
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+ "published": true,
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+ "metadata": {
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+ "NAME": "Dynarepo 1BVN",
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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": "yasaman.karami@inria.fr",
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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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+ "LINKS": null,
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+ "PDBIDS": [
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+ "1BVN"
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+ ],
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+ "P00690",
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+ "VSEPAPSCVTLYQSWRYSQADNGCAETVTVKVVYEDDTEGLCYAVAPGQITTVGDGYIGSHGHARYLARCL"
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+ ],
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+ "NUCLSEQ": [],
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+ "DOMAINS": [
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+ "Pancreatic alpha-amylase",
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+ "Transition state stabilizer",
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+ "Alpha-amylase inhibitor HOE-467A"
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+ ],
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+ "TIMESTEP": 2,
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+ "TEMP": 310,
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+ "ENSEMBLE": "NPT",
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+ "FF": [
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+ "CHARMM36m"
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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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+ "agent_2": "protein B",
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+ "selection_1": "chain A",
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+ "selection_2": "chain B",
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+ "type": "protein-protein"
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+ "pca",
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+ "pockets",
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+ "rgyr",
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+ "identifier": "A000G"
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+ }
A000G/records.jsonl ADDED
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+ "pockets",
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+ "rgyr",
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A00AV/records.jsonl ADDED
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+ "Hamed Khakzad",
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1
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