{
  "abstract": "A novel class of flavonoid-pectin bioconjugates sourced via cavitation of citrus processing waste, citrus IntegroPectin pectic polymers exhibit a complex structural synergy between the pectic backbone and co-extracted flavonoids imparting these biopolymers with broad scope biological activity. Using a reductionist approach, we explore the hydration behavior of Model A — a neutral naringenin-esterified disaccharide (GalA(1→2)Rha) modeling the structure of grapefruit IntegroPectin via a multiscale computational workflow spanning isolated-molecule DFT, topological analyses, mixed implicit–explicit iterative micro-solvation, explicitsolvent molecular dynamics, and continuum thermodynamics. The solvation of Model A (naringenin–galacturonic acid–rhamnose) is governed by a rigid, preorganized conformation in which the most electrostatically attractive sites are topologically saturated by intramolecular hydrogen bonds. Water therefore occupies a hierarchy of available rather than optimal sites, forming an anisotropic percolating network whose electronic, geometric, topological, and spectroscopic signatures are mutually consistent across four levels of theory and three timescales. Analysis points to a genuine decoupling between the spatial and electronic descriptions of hydration that neither a purely energetic nor a purely geometric analysis could reveal alone.",
  "abstract_shown": true,
  "affiliations": [
    "ESAIP Engineering School",
    "CERADE",
    "INRAE",
    "UMR SQPOV",
    "Istituto per lo Studio dei Materiali Nanostrutturati, CNR, via U. La Malfa 153, Palermo, Italy, 90146"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Nicolas Michel",
      "orcid": "0009-0005-1855-3441"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Anne-Sylvie Fabiano-Tixier",
      "orcid": "0000-0002-4542-9076"
    },
    {
      "affs": [
        4
      ],
      "name": "Rosaria Ciriminna",
      "orcid": "0000-0001-6596-1572"
    },
    {
      "affs": [
        4
      ],
      "name": "Giovanna Li Petri",
      "orcid": "0000-0001-6113-5978"
    },
    {
      "affs": [
        4
      ],
      "name": "Giuseppe Angellotti",
      "orcid": "0000-0001-9226-4748"
    },
    {
      "affs": [
        4
      ],
      "name": "Mario Pagliaro",
      "orcid": "0000-0002-5096-329X"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0rbn8j5ysjarv.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009029/v1",
  "fulltext_url": null,
  "id": "0rbn8j5ysjarv",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009029/v1",
  "language": null,
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1110|Polysaccharides and Plant Cell Walls"
    ]
  ],
  "openalex": "W7213560855",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009029/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-17",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/0rbn8j5ysjarv.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15009029",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009029/v1"
    }
  ],
  "subjects": [
    {
      "field": "biology",
      "origin": "openalex:1110|Polysaccharides and Plant Cell Walls",
      "subfield": "plant-biology"
    }
  ],
  "title": "IntegroPectin in aqueous solution: a multi-scale computational investigation of solvation, conformational dynamics, and thermodynamic partitioning of a naringeningalacturonic acid–rhamnose glycoconjugate",
  "title_text": "IntegroPectin in aqueous solution: a multi-scale computational investigation of solvation, conformational dynamics, and thermodynamic partitioning of a naringeningalacturonic acid–rhamnose glycoconjugate",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/0rbn8j5ysjarv",
  "venue": "ChemRxiv",
  "versions": []
}