{
  "abstract": "Water belongs to a small family of liquids whose density maximum lies above the melting point, a signature of their preference for open, tetrahedral networks. Reproducing this anomalous density-temperature curve, together with ambient thermodynamics, remains a demanding test for water force fields: fixed-charge models trade 298 K accuracy for large errors in ρ(T), while point-multipole polarizable models must exclude the 1-2 and 1-3 intramolecular contributions that govern molecular anisotropy and, through nonadditive coupling, shape the long-range field. We present pGM5P-26, a five-point polarizable Gaussian Multipole (pGM) water model whose Gaussian-distributed charges and dipoles remain finite at all distances, giving a unified treatment of short- and long-range electrostatics that retains these intramolecular contributions in a fully self-consistent induction. Its 14 independent parameters were optimized exclusively at 298 K against the liquid density, oxygen-oxygen radial distribution function, and uncorrected finite-box self-diffusion coefficient using SMAC Bayesian optimization with Hyperband scheduling. Despite this single-temperature training, pGM5P-26 gives the lowest absolute density RMSE and the second-lowest 298 K-anchored density-shape RMSE among the ten simulated models over the out-of-training temperatures from 245 to 380 K. Its thermal-expansion curve ranks second by both metrics, and its approximate finite-size-corrected self-diffusion curve ranks third, placing all three temperature dependences among the closest to experiment in the benchmark set. Its temperature of maximum density is 280.3 K (experiment: 277.1 K), the second closest after TIP4P/2005. The second virial coefficient reaches near-quantitative agreement with experiment above 773 K. These results show that Gaussian multipole polarization combined with automated optimization captures water's density anomaly without explicit temperature-dependent training.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical and Biomolecular Engineering, Molecular Biology and Biochemistry, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, California92697, United States.",
    "SBP Medical Discovery Institute , 10901 North Torrey Pines Road, La Jolla, California92037, United States.",
    "UC Davis Genome Center and Department of Biomedical Engineering, University of California, Davis, One Shields Avenue, Davis, California95616, United States."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Yongxian Wu",
      "orcid": "0000-0003-1497-2444"
    },
    {
      "affs": [
        1
      ],
      "name": "Piotr Cieplak",
      "orcid": "0000-0003-0700-5691"
    },
    {
      "affs": [
        2
      ],
      "name": "Yong Duan",
      "orcid": "0000-0003-3793-5099"
    },
    {
      "affs": [
        0
      ],
      "name": "Ray Luo",
      "orcid": "0000-0002-6346-8271"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5zms61w7epjyp.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01267",
  "fulltext_url": "https://europepmc.org/articles/PMC13671175",
  "id": "5zms61w7epjyp",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917296",
  "language": "eng",
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1606|Advanced Physical and Chemical Molecular Interactions"
    ]
  ],
  "openalex": "W7215104204",
  "pdf_url": "https://europepmc.org/articles/PMC13671175?pdf=render",
  "pmcid": "PMC13671175",
  "pmid": "42917296",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/5zms61w7epjyp.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "MED:42917296",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917296"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1606|Advanced Physical and Chemical Molecular Interactions",
      "subfield": "physical"
    }
  ],
  "title": "pGM5P-26: A Polarizable Gaussian Multipole Water Model with Transferable Temperature-Dependent Thermodynamics.",
  "title_text": "pGM5P-26: A Polarizable Gaussian Multipole Water Model with Transferable Temperature-Dependent Thermodynamics.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:36Z",
  "url": "https://research.draconitic.com/paper/5zms61w7epjyp",
  "venue": "Journal of chemical theory and computation",
  "versions": []
}