{
  "annotation_id": "6f6037a0-3988-48d7-b040-27b8b9bf2966",
  "date_created": "2026-03-02T18:01:24.964000Z",
  "date_modified": "2026-03-02T18:01:24.964000Z",
  "file_hash": "9de8f12beb0c1d13a377190de311ae4cf2b200a24bc78d8a7d0369ae34efd142",
  "private": false,
  "record": {
    "abstract": "We present a new method, the analytical rebridging scheme, for Monte Carlo\nsimulation of proline-containing, cyclic peptides. The cis/trans isomerization\nis accommodated by allowing for two states of the amide bond. We apply our\nmethod to five peptides that have been previously characterized by NMR methods.\nOur simulations achieve effective equilibration and agree well with\nexperimental data in all cases. We discuss the importance of effective\nequilibration and the role of bond flexibility and solvent effects on the\npredicted equilibrium properties.",
    "arxiv_id": "physics/9904057",
    "authors": [
      "Minghong G. Wu",
      "Michael W. Deem"
    ],
    "categories": [
      "physics.chem-ph",
      "cond-mat.stat-mech",
      "physics.comp-ph",
      "q-bio"
    ],
    "doi": "10.1063/1.479952",
    "title": "Analytical Rebridging Monte Carlo: Application to cis/trans   Isomerization in Proline-Containing, Cyclic Peptides",
    "url": "https://arxiv.org/abs/physics/9904057"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "f7a2dbb5-06cf-4901-88c3-cebe05ae996b",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}