{
  "abstract": "We use replica-exchange molecular dynamics (REMD) to map the conformational free-energy landscape of the macrocyclic drug lorlatinib in explicit water and chloroform. In water a single dominant basin is recovered; in chloroform two conformational states are resolved. We use these conformers as the starting point to calculate proton chemical shifts from first principles and a continuum solvent model. The resulting population-weighted spectrum is compared directly to the experimental CDCl$_3$ spectrum, benchmarking the computational approach against measured NMR data.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.18524",
  "author_total": 5,
  "authors": [
    {
      "name": "Valentin Kasper"
    },
    {
      "name": "Nicole Holzmann"
    },
    {
      "name": "Sanjoy Ray"
    },
    {
      "name": "Matthias Kaiser"
    },
    {
      "name": "Alons Lends"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/78xmcwtgdg669.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.18524",
  "fulltext_url": null,
  "id": "78xmcwtgdg669",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.18524",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.soft"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7213503650",
  "pdf_url": "https://arxiv.org/pdf/2609.18524",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/78xmcwtgdg669.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:18Z",
      "native_id": "2609.18524",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.18524"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.soft",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Conformational landscape of a macrocycle using enhanced sampling",
  "title_text": "Conformational landscape of a macrocycle using enhanced sampling",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:18Z",
  "url": "https://research.draconitic.com/paper/78xmcwtgdg669",
  "venue": "arXiv",
  "versions": []
}