{
    "abstract": "Ion mobility mass spectrometry (IM-MS) can assist in the identification of isobaric chemical analytes by exploiting the difference in their gas phase collision cross-section (CCS) property. In glycomics, reliable glycan characterization remains challenging, even with IM-MS, because of closely related isomeric species and the available binding arrangements of substituted monosaccharides, allowing for the formation of complex structures. Here, we present a computational procedure to obtain gas-phase structural information from the experimental IM-MS CCS data of carbohydrates. The workflow proceeds with high throughput charge modeling of glycan seed structures to determine the precise protonation or deprotonation site. The charge models were then screened by using density functional theory (DFT) to produce candidate charge states for conformation generation. An extensive conformational scoring of the glycan ions was performed quantum mechanically at the DFT D3-B3LYP/6-31G+(d,p) level for the negative mode, [M - H]",
    "authors": [
        {
            "affiliation": "Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.\nDepartment of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48824, United States.",
            "firstname": "Mithony",
            "initials": "M",
            "lastname": "Keng"
        },
        {
            "affiliation": "Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.\nDepartment of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48824, United States.",
            "firstname": "Kenneth M",
            "initials": "KM",
            "lastname": "Merz"
        }
    ],
    "conclusions": null,
    "copyrights": null,
    "doi": "10.1021/jasms.4c00370\n10.1016/j.bbagen.2015.12.026\n10.1021/acs.analchem.6b03853\n10.1074/mcp.M114.047837\n10.1021/acs.jproteome.5b00142\n10.1093/annonc/mdq570\n10.1016/j.jcmgh.2015.12.003\n10.1038/nrc1649\n10.1111/j.1600-0463.2001.tb00011.x\n10.1007/s12566-010-0015-9\n10.1074/jbc.R110.200055\n10.1038/nature01511\n10.1021/acs.jproteome.6b00805\n10.3389/fpls.2015.00674\n10.1021/acs.analchem.9b01772\n10.1134/S0006297913070031\n10.1002/jms.1383\n10.1039/C8SC04396E\n10.1007/s13361-018-1890-5\n10.1016/j.cbpa.2017.10.015\n10.1021/acs.analchem.7b01729\n10.1021/acs.analchem.8b05821\n10.1038/s41598-018-20012-0\n10.1021/acs.chemrev.8b00032\n10.3390/nano12162757\n10.1002/rcm.2299\n10.1021/jasms.1c00315\n10.1002/jcc.20820\n10.1016/0022-2836(92)91058-W\n10.1016/j.bbabio.2013.03.011\n10.1021/ci900289x\n10.1021/acs.jcim.5b00580\n10.1002/wcms.43\n10.1007/s00214-011-0945-5\n10.1021/acs.jpca.0c08283\n10.1021/ci100015j\n10.1021/acs.jcim.0c01492\n10.1002/jcc.25199\n10.1101/162305\n10.1039/C7SC03464D\n10.1021/acs.analchem.8b04322\n10.1021/acs.analchem.6b03091\n10.1016/j.carres.2009.08.003\n10.1039/D3AN00493G\n10.1038/nature15388\n10.1002/wcms.30",
    "journal": "Journal of the American Society for Mass Spectrometry",
    "keywords": [],
    "methods": null,
    "publication_date": "2025-02-10",
    "pubmed_id": "39928852\n26748235\n28192913\n25733690\n25938165\n21127012\n26998508\n16069816\n11297197\n21289855\n21632546\n12634793\n28176526\n26379696\n31298840\n24010834\n18200615\n30774892\n29508223\n29107931\n28763190\n30932474\n29374210\n30091597\n36014621\n16353129\n35378036\n17849372\n1518048\n23567870\n19961204\n26818245\n33356255\n20373803\n33780248\n29498071\n29568436\n30449086\n27768289\n19744646\n37404048\n26416727",
    "results": null,
    "title": "In Silico Characterization of Glycan Ions from IM-MS Collision Cross Section.",
    "xml": "<Element 'PubmedArticle' at 0x78850466f290>"
}