{
  "abstract": "Stachyose, a raffinose-family tetrasaccharide abundant in legumes, exhibits significant prebiotic and anti-nutritional activities that are intimately linked to its aqueous solvation behavior. Yet, the atomistic details of how water molecules organize around this non-globular, flexible tetrasaccharide remain poorly understood, largely because traditional radial distribution functions fail for molecules lacking a well-defined geometric center. Here, we employ molecular dynamics simulations (3 independent 300 ns replicas, GLYCAM06j/TIP3P) in conjunction with the minimum-distance distribution function (MDDF) framework to dissect the hydration structure of stachyose at multiple length- and time-scales. Our results reveal a densely populated first hydration shell (3.5 Å) comprising 69.5 ± 0.3 water molecules, with a pronounced MDDF peak at 1.86 Å characteristic of O–H···O hydrogen bonding. Direct hydrogen-bond analysis identifies an average of 21.1 ± 0.1 solute–water H-bonds per frame, while residence-time calculations show that 11.1 ± 0.1 water molecules remain within the 5.5 Å shell for longer than 200 ps, forming a dynamic hydration core. Notably, DBSCAN cluster analysis of first-shell waters reveals a percolated hydrogen-bonded network: the largest instantaneous cluster spans 53–58 of the ~70 first-shell waters, yet the network is compositionally fluid, with individual waters exchanging on a ~40 ps timescale and only ~16% of shell waters being isolated at any instant. Conformational clustering further resolves four major families (89.2% of all frames), with terminal residues (2CU and 0LA) exhibiting higher solvent exposure than internal ones. Surprisingly, the fructose terminus (0LA) shows a dynamic hydration contribution (29.0%) essentially equal to that of the galactose terminus (28.6%) despite a smaller hydrophilic fraction (65.9% vs. 70.0% for the galactose terminus), underscoring the limitation of geometry-only descriptors. These findings provide a quantitative, residue-resolved picture of stachyose solvation and establish a computational workflow applicable to complex carbohydrates in general.",
  "abstract_shown": true,
  "affiliations": [
    "School of Sciences, Changzhou Institute of Technology, Changzhou 213032, China",
    "College of food Science and Technology, Shanghai Ocean University, Shanghai 201306, China",
    "Engineering Research Center of Food Thermal-Processing Technology, Shanghai Ocean University, Shanghai 201306, China"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Xiankai Jiang"
    },
    {
      "affs": [
        0
      ],
      "name": "Yuqiao Shen"
    },
    {
      "affs": [
        0
      ],
      "name": "Xiaolei Yin"
    },
    {
      "affs": [
        0
      ],
      "name": "Changying Wang"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Junjian Miao",
      "orcid": "0000-0001-5396-1567"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ah4ejfw0rh94a.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31213799",
  "fulltext_url": null,
  "id": "ah4ejfw0rh94a",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/21/3799",
  "language": null,
  "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": [
    [
      "openalex",
      "3107|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7223188069",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-22",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/ah4ejfw0rh94a.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:42Z",
      "native_id": "10.3390/molecules31213799",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/21/3799"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "Atomistic Insights into the Hydration Structure of Stachyose: A Minimum-Distance Distribution Function Approach",
  "title_text": "Atomistic Insights into the Hydration Structure of Stachyose: A Minimum-Distance Distribution Function Approach",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:42Z",
  "url": "https://research.draconitic.com/paper/ah4ejfw0rh94a",
  "venue": "Molecules",
  "versions": []
}