{
  "record_type": "published_md_protocol_summary",
  "study_doi": "10.1021/acsptsci.6c00069",
  "supporting_information_doi": "10.1021/acsptsci.6c00069.s001",
  "supporting_information_url": "https://acs.figshare.com/articles/journal_contribution/Interaction_between_Paracetamol_Glucuronide_and_a_Glucose-Sensitive_Insulin_Molecule_NNC2215_Increased_Risk_of_Hypoglycemia/32292700",
  "supporting_information_license": {
    "name": "CC BY-NC 4.0",
    "url": "https://creativecommons.org/licenses/by-nc/4.0/"
  },
  "supporting_information_inventory": {
    "figshare_article_id": 32292700,
    "file_id": 64563187,
    "filename": "pt6c00069_si_001.pdf",
    "format": "24-page PDF; the public Figshare record lists no separate PDB or coordinate file",
    "size_bytes": 2870120,
    "md5": "c87fafa63a891bd1f5aec832e51182ea",
    "sha256": "f3d279ef9169666cef211ad9849fa0ea1ca807820eb4e3993944417b51936db2",
    "retrieved_date_utc": "2026-10-17",
    "download_url": "https://ndownloader.figshare.com/files/64563187"
  },
  "related_public_macrocycle_model": {
    "article_title": "A biomimetic receptor for glucose",
    "doi": "10.1038/s41557-018-0155-z",
    "article_url": "https://www.nature.com/articles/s41557-018-0155-z",
    "supporting_information_url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41557-018-0155-z/MediaObjects/41557_2018_155_MOESM46_ESM.pdf",
    "relationship": "The 2024 NNC2215 article cites this work as reference 4 and states that its macrocycle model was adapted from models shown there.",
    "reported_modeling": "The 2019 supplement describes Maestro 10.4/Batchmin 11.0 MCMM models of a receptor surrogate and its glucose complex using MMFFs and OPLS2005 with aqueous GB/SA solvation. It reports figures and methods, not coordinate files, in the reviewed supplement.",
    "boundary": "This is a related public model source, not the in-house crystal structure used to seed the 2026 PaG simulation; it does not make the exact 2026 run reproducible."
  },
  "method_summary": {
    "engine": "Desmond v6.6",
    "schrodinger_release": "2021-2",
    "force_field": "OPLS4",
    "water_model": "SPC explicit water",
    "salt": "0.15 mol/L NaCl",
    "production_duration_ns": 500,
    "equilibration": "Standard equilibration protocol; details are referenced but not fully enumerated in the SI.",
    "seed_system": "An in-house crystal structure of a macrocycle similar to the one in NNC2215, bound to glucose.",
    "glucose_to_pag_setup": "A representative snapshot from the macrocycle\u2013glucose 500 ns production run was used to build the macrocycle\u2013PaG starting configuration in Maestro; the same MD protocol was then applied.",
    "analysis": "Relevant snapshots were extracted to inspect dynamics and intermolecular interactions; the paper also reports NMR observations supporting the proposed conformation."
  },
  "public_input_status": {
    "starting_crystal_coordinates": "Not supplied in the article or supporting information; the structure is described as in-house and data not shown.",
    "2024_nnc2215_model_pdbs": "Available separately in the Springer Nature Figshare dataset recorded in structure-manifest.json; these are model-built NNC2215 states, not the 2026 study seed structure.",
    "exact_md_rerun": "Not reproducible from the currently available public input set."
  },
  "evidence_note": "This JSON paraphrases reported methods and records the input gap. The public Figshare item contains one 24-page supplementary PDF; Appendix S2 describes the in-house glucose-bound macrocycle crystal seed and does not provide its coordinates. The published MD is on a macrocycle analogue, not full NNC2215. This is not a simulation input deck, a reconstruction of unpublished coordinates, or evidence that MD was rerun."
}