{
  "abstract": "Conformational ensembles of small organic molecules are primarily determined by the rotameric states of their torsional or dihedral angles. The previously introduced concept of torsion angular bin strings (TABS) is a discrete vector representation of a molecule’s dihedral states, which therefore offer a quantitative description of such ensembles. Discretization of the torsional-angle space allows us to count distinct conformational states, giving an estimate of the upper limit of the expected conformational ensemble size (nTABS). In addition to nTABS being used as a qualitative measure of molecular flexibility, TABS itself is a way of grouping conformers of a molecule without picking thresholds. In the initial version of the TABS application, the discretization was based on crystal-structure derived torsion preferences, which may not be fully transferable to the conformational preferences in other environments. Here, we present the extension of the TABS framework to consider observed, system-specific distributions for the discretization of the conformational space. CustomTABS can be used to decompose the given conformational ensemble into the torsional states, which can be useful for clustering, importance ranking of dihedrals, or convergence analysis. We present the algorithmic solutions developed for the customTABS extension and demonstrate their application in clustering molecular dynamics (MD) trajectories and monitoring the convergence of the observed torsional space.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, Switzerland, 8093"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Jessica Braun",
      "orcid": "0009-0001-0453-7978"
    },
    {
      "affs": [
        0
      ],
      "name": "Enrico Ruijsenaars",
      "orcid": "0009-0001-0897-3232"
    },
    {
      "affs": [
        0
      ],
      "name": "Carl Schiebroek",
      "orcid": "0009-0007-3516-1508"
    },
    {
      "affs": [
        0
      ],
      "name": "Djahan Lamei",
      "orcid": "0009-0001-2584-1557"
    },
    {
      "affs": [
        0
      ],
      "name": "Paul Katzberger",
      "orcid": "0000-0003-4937-4911"
    },
    {
      "affs": [
        0
      ],
      "name": "Gregory A. Landrum",
      "orcid": "0000-0001-6279-4481"
    },
    {
      "affs": [
        0
      ],
      "name": "Sereina Riniker",
      "orcid": "0000-0003-1893-4031"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fabn33n9exvnm.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010276/v1",
  "fulltext_url": null,
  "id": "fabn33n9exvnm",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010276/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1312|Protein Structure and Dynamics"
    ]
  ],
  "openalex": "W7221519224",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-12",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/fabn33n9exvnm.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15010276",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010276/v1"
    }
  ],
  "subjects": [
    {
      "field": "biochemistry",
      "origin": "openalex:1312|Protein Structure and Dynamics",
      "subfield": "molecular-biology"
    }
  ],
  "title": "Customizable Approach to Conformer Space Discretization using Torsion Angular Bin Strings (customTABS)",
  "title_text": "Customizable Approach to Conformer Space Discretization using Torsion Angular Bin Strings (customTABS)",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/fabn33n9exvnm",
  "venue": "ChemRxiv",
  "versions": []
}