{
  "abstract": "Unnatural base pairs (UBPs) with spatially separated recognition interfaces offer a promising route to expand the genetic alphabet, yet the origin of their enhanced stability remains unclear. Herein, we present a quantum chemical investigation of alkynylated purine-pyridazine UBPs, combining Kohn-Sham molecular orbital and energy decomposition analyses to characterize both base-pairing and π-π stacking interactions. The UBPs display slightly stronger base-pair interaction energies than the canonical G-C pair, arising from a favorable balance of electrostatic and dispersion interactions that compensate for the increased Pauli repulsion. Importantly, modeling of experimentally relevant DNA trimers reveals a quite good correlation between increasing UBP content, enhanced stacking interaction energies, and experimentally observed increases in melting temperature. This agreement highlights the central role of dispersion-driven stabilization and supports the reliability of the computational approach in reproducing the observed trends. These results provide key insights into the factors governing UBP stability and establish a foundation for the rational design of expanded genetic systems.",
  "abstract_shown": true,
  "affiliations": [
    "Departament de Química Inorgànica i Orgànica & IQTCUB, Universitat de Barcelona, Martí i Franquès 1-11, 08028Barcelona, Spain.",
    "ICREA, Passeig Lluís Companys 23, 08010Barcelona, Spain."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Andreu Bermejo"
    },
    {
      "affs": [
        0
      ],
      "name": "Josep Maria Bofill",
      "orcid": "0000-0002-0974-4618"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Jordi Poater",
      "orcid": "0000-0002-0814-5074"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/drvga6146e7v3.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.joc.6c01057",
  "fulltext_url": "https://europepmc.org/articles/PMC13595904",
  "id": "drvga6146e7v3",
  "issns": [
    "0022-3263",
    "1520-6904"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917102",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1312|DNA and Nucleic Acid Chemistry"
    ]
  ],
  "openalex": "W7212150290",
  "pdf_url": "https://europepmc.org/articles/PMC13595904?pdf=render",
  "pmcid": "PMC13595904",
  "pmid": "42917102",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/drvga6146e7v3.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42917102",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917102"
    }
  ],
  "subjects": [
    {
      "field": "biochemistry",
      "origin": "openalex:1312|DNA and Nucleic Acid Chemistry",
      "subfield": "molecular-biology"
    }
  ],
  "title": "Decoding Stability and Selectivity in Unnatural DNA Base Pairs with Spatially Separated Recognition Interfaces.",
  "title_text": "Decoding Stability and Selectivity in Unnatural DNA Base Pairs with Spatially Separated Recognition Interfaces.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/drvga6146e7v3",
  "venue": "The Journal of organic chemistry",
  "versions": []
}