Molecular Dynamics on Wood-Derived Lignans Analyzed by Intermolecular Network Theory.

Thomas Sandberg, Christian Weinberger, Jan-Henrik Smått

    Tutkimustuotos: LehtiartikkeliArtikkeliTieteellinenvertaisarvioitu

    4 Sitaatiot (Scopus)
    6 Lataukset (Pure)

    Abstrakti

    is applied to interaction studies between TIP4P solvent molecules and organic solutes, i.e., wood-derived lignan-based ligands called LIGNOLs, thereby supporting the research of interaction networks between organic molecules and solvents. This new approach is established by careful comparisons to studies using previously available tools. In the hydration studies, tetramethyl 1,4-diol is found to be the LIGNOL which was most likely to form hydrogen bonds to the TIP4P solvent.
    AlkuperäiskieliEnglanti
    JulkaisuMolecules
    Vuosikerta23
    Numero8
    DOI - pysyväislinkit
    TilaJulkaistu - 2018
    OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

    Keywords

    • Graph theory
    • Lignans
    • Molecular dynamics

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