{
  "abstract": "Carbohydrate simulations are highly sensitive to the treatment of hydroxyl electrostatics because hydration, conformational sampling, and reactivity are governed by dense hydrogen-bonding networks. Here, we examine how oxygen quadrupole scaling affects AMOEBA d-glucose models generated with Poltype2 by comparing the standard 0.7 scaling with full 1.0 scaling for α- and β-d-glucose monosaccharides, 1→4-linked oligomers, and concentrated solutions. Increasing the oxygen quadrupole scaling from 0.7 to 1.0 improves monosaccharide hydration free energies, increases d-glucose–water hydrogen-bond counts and lifetimes, and strengthens hydroxyl electric-field projections without substantially altering hydration-shell structure. In 1→4-linked d-glucose oligomers, full scaling also enhances intramolecular hydrogen bonding, restricts conformational sampling, and produces more organized chain electrostatics. Electric-field decompositions indicate that OH2 and OH3 in α1→4 d-glucose oligomers are strongly coupled to intramolecular hydrogen-bond networks, whereas OH6 remains more water-controlled and solvent-accessible. Diffusion simulations show that both models perform reasonably well at concentrations up to 0.5 mol/kg but overestimate the slowdown of d-glucose mobility at higher concentrations, especially with 1.0 scaling. Overall, full oxygen quadrupole scaling improves local hydration, hydroxyl electrostatics, and diffusion behavior in the lower-concentration regime. Further refinement is needed to balance these stronger interactions against transport properties in highly concentrated carbohydrate solutions, which may be particularly relevant to materials applications.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States",
    "Macromolecules Innovation Institute, Virginia Tech, Blacksburg, Virginia 24061, United States"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Luke A. Newman"
    },
    {
      "affs": [
        0
      ],
      "name": "Riley Ophof"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Valerie Vaissier Welborn",
      "orcid": "0000-0003-0834-4441"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9mgesham6ah8s.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jcim.6c02832",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13715523/",
  "id": "9mgesham6ah8s",
  "issns": [
    "1549-9596",
    "1549-960X"
  ],
  "landing_url": "https://doi.org/10.1021/acs.jcim.6c02832",
  "language": "en",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Article"
    ],
    [
      "heading",
      "Computational Chemistry"
    ],
    [
      "openalex",
      "1605|Carbohydrate Chemistry and Synthesis"
    ]
  ],
  "openalex": "W7218924272",
  "pdf_url": "https://pubs.acs.org/jcisd8/article-pdf/doi/10.1021/acs.jcim.6c02832/68738963/acs.jcim.6c02832.pdf",
  "pmcid": "PMC13715523",
  "pmid": "42837466",
  "published": "2026-10-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/9mgesham6ah8s.ris",
  "sources": [
    {
      "first_seen": "2026-11-01T12:22:48Z",
      "native_id": "PMC13715523",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acs.jcim.6c02832"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Computational Chemistry",
      "subfield": "theoretical"
    }
  ],
  "title": "Refining AMOEBA Electrostatics for d‑Glucose and 1→4-Linked d‑Glucose Oligosaccharides",
  "title_text": "Refining AMOEBA Electrostatics for d‑Glucose and 1→4-Linked d‑Glucose Oligosaccharides",
  "type": "peer-reviewed",
  "updated_at": "2026-11-01T12:22:48Z",
  "url": "https://research.draconitic.com/paper/9mgesham6ah8s",
  "venue": "Journal of Chemical Information and Modeling",
  "versions": []
}