{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T19:52:37Z","timestamp":1791921157469,"version":"4.3.4"},"reference-count":87,"publisher":"American Chemical Society (ACS)","issue":"19","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000057","name":"U.S. Department of Health and Human Services","doi-asserted-by":"publisher","award":["GM130367"],"award-info":[{"award-number":["GM130367"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"U.S. Department of Health and Human Services","doi-asserted-by":"publisher","award":["GM162041"],"award-info":[{"award-number":["GM162041"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>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\u2013temperature curve, together with ambient thermodynamics, remains a demanding test for water force fields: fixed-charge models trade 298 K accuracy for large errors in \u03c1(T), while point-multipole polarizable models must exclude the 1\u20132 and 1\u20133 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\u2013oxygen 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\u2019s density anomaly without explicit temperature-dependent training.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01267","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T23:01:22Z","timestamp":1790895682000},"page":"10295-10308","source":"Crossref","is-referenced-by-count":0,"title":["pGM5P-26: A Polarizable Gaussian Multipole Water Model\nwith Transferable Temperature-Dependent Thermodynamics"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1497-2444","authenticated-orcid":true,"given":"Yongxian","family":"Wu","sequence":"first","affiliation":[{"name":"University of California , , , ,","place":["Irvine, California, United States, 92697"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0700-5691","authenticated-orcid":true,"given":"Piotr","family":"Cieplak","sequence":"additional","affiliation":[{"name":"SBP Medical Discovery Institute , 10901 North Torrey Pines Road , , ,","place":["La Jolla, California, United States, 92037"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3793-5099","authenticated-orcid":true,"given":"Yong","family":"Duan","sequence":"additional","affiliation":[{"name":"University of California , , Davis, One Shields Avenue , , ,","place":["Davis, California, United States, 95616"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6346-8271","authenticated-orcid":true,"given":"Ray","family":"Luo","sequence":"additional","affiliation":[{"name":"University of California , , , ,","place":["Irvine, California, United States, 92697"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,1]]},"reference":[{"key":"2026101310075297700_cit1","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison\nof simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit2","doi-asserted-by":"publisher","first-page":"6269","DOI":"10.1021\/j100308a038","article-title":"The missing term in effective pair\npotentials","volume":"91","author":"Berendsen","year":"1987","journal-title":"J. Phys. Chem."},{"key":"2026101310075297700_cit3","doi-asserted-by":"publisher","first-page":"9665","DOI":"10.1063\/1.1683075","article-title":"Development\nof an improved four-site\nwater model for biomolecular simulations: TIP4P-Ew","volume":"120","author":"Horn","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit4","doi-asserted-by":"publisher","first-page":"3863","DOI":"10.1021\/jz501780a","article-title":"Building water models: a different\napproach","volume":"5","author":"Izadi","year":"2014","journal-title":"J. Phys. Chem. Lett."},{"key":"2026101310075297700_cit5","doi-asserted-by":"publisher","first-page":"8910","DOI":"10.1063\/1.481505","article-title":"A five-site\nmodel for liquid water and the reproduction\nof the density anomaly by rigid, nonpolarizable potential functions","volume":"112","author":"Mahoney","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit6","doi-asserted-by":"publisher","first-page":"8892","DOI":"10.1063\/1.1514572","article-title":"An examination of the five-site potential\n(TIP5P) for water","volume":"117","author":"Li\u0301sal","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit7","doi-asserted-by":"publisher","first-page":"19663","DOI":"10.1039\/c1cp22168j","article-title":"Simulating water\nwith rigid non-polarizable models:\na general perspective","volume":"13","author":"Vega","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026101310075297700_cit8","doi-asserted-by":"publisher","first-page":"6085","DOI":"10.1063\/1.1652434","article-title":"A reoptimization\nof the five-site water potential (TIP5P) for use with Ewald sums","volume":"120","author":"Rick","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit9","doi-asserted-by":"publisher","first-page":"6208","DOI":"10.1021\/j100016a067","article-title":"Structure and properties of neat liquids using nonadditive\nmolecular dynamics: water, methanol, and N-methylacetamide","volume":"99","author":"Caldwell","year":"1995","journal-title":"J. Phys. Chem."},{"key":"2026101310075297700_cit10","doi-asserted-by":"publisher","first-page":"7999","DOI":"10.1021\/jp212117d","article-title":"Development of polarizable models\nfor molecular mechanical calculations. 3. Polarizable water models\nconforming to Thole polarization screening schemes","volume":"116","author":"Wang","year":"2012","journal-title":"J. Phys. Chem. 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Chem.\nTheory Comput."},{"key":"2026101310075297700_cit14","doi-asserted-by":"publisher","first-page":"5933","DOI":"10.1021\/jp027815+","article-title":"Polarizable atomic multipole water model for molecular\nmechanics simulation","volume":"107","author":"Ren","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"2026101310075297700_cit15","doi-asserted-by":"publisher","first-page":"9423","DOI":"10.1021\/jp510896n","article-title":"Revised Parameters for the AMOEBA\nPolarizable Atomic\nMultipole Water Model","volume":"119","author":"Laury","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"2026101310075297700_cit16","doi-asserted-by":"publisher","first-page":"4122","DOI":"10.1021\/acs.jctc.9b00261","article-title":"AMOEBA+ classical\npotential for modeling\nmolecular interactions","volume":"15","author":"Liu","year":"2019","journal-title":"J. Chem. 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Phys."},{"key":"2026101310075297700_cit34","doi-asserted-by":"publisher","first-page":"4100","DOI":"10.1021\/jp056477k","article-title":"The flexible, polarizable,\nThole-type interaction potential\nfor water (TTM2-F) revisited","volume":"110","author":"Fanourgakis","year":"2006","journal-title":"J. Phys. Chem.\nA"},{"key":"2026101310075297700_cit35","doi-asserted-by":"publisher","DOI":"10.1063\/1.2837299","article-title":"Development\nof transferable interaction potentials\nfor water. V. Extension of the flexible, polarizable, Thole-type model\npotential (TTM3-F, v. 3.0) to describe the vibrational spectra of\nwater clusters and liquid water","volume":"128","author":"Fanourgakis","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.2895750","article-title":"The vibrational proton\npotential in bulk liquid water and ice","volume":"128","author":"Burnham","year":"2008","journal-title":"J. Chem.\nPhys."},{"key":"2026101310075297700_cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.3276460","article-title":"A second generation\ndistributed point polarizable water model","volume":"132","author":"Kumar","year":"2010","journal-title":"J.\nChem. Phys."},{"key":"2026101310075297700_cit38","doi-asserted-by":"publisher","first-page":"5001","DOI":"10.1021\/acs.jctc.9b00478","article-title":"Development\nof an advanced force field for water using variational energy decomposition\nanalysis","volume":"15","author":"Das","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"2026101310075297700_cit39","doi-asserted-by":"publisher","first-page":"3607","DOI":"10.1021\/acs.jctc.2c00029","article-title":"Development of the Quantum-Inspired\nSIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase\nMolecular Dynamics Simulations","volume":"18","author":"Naseem-Khan","year":"2022","journal-title":"J. Chem. Theory\nComput."},{"key":"2026101310075297700_cit40","doi-asserted-by":"publisher","first-page":"6386","DOI":"10.1063\/1.481200","article-title":"Molecular Dynamics Simulations of Polarizable Water at Different\nBoundary Conditions","volume":"112","author":"Nymand","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2026101310075297700_cit41","doi-asserted-by":"publisher","first-page":"16542","DOI":"10.1039\/c3cp52097h","article-title":"A transferable\nH2O interaction potential based on a single center multipole\nexpansion: SCME","volume":"15","author":"Wikfeldt","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026101310075297700_cit42","doi-asserted-by":"publisher","first-page":"7528","DOI":"10.1021\/acs.jctc.2c00598","article-title":"Transferable\nPotential Function for Flexible H2O Molecules Based on\nthe Single-Center Multipole Expansion","volume":"18","author":"Jo\u0301nsson","year":"2022","journal-title":"J. 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