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

Thomas Sandberg, Christian Weinberger, Jan-Henrik Smått

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    4 Citeringar (Scopus)
    6 Nedladdningar (Pure)

    Sammanfattning

    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.
    OriginalspråkEngelska
    TidskriftMolecules
    Volym23
    Utgåva8
    DOI
    StatusPublicerad - 2018
    MoE-publikationstypA1 Tidskriftsartikel-refererad

    Nyckelord

    • Graph theory
    • Lignans
    • Molecular dynamics

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