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

Thomas Sandberg, Christian Weinberger, Jan-Henrik Smått

    Research output: Contribution to journalArticleScientificpeer-review

    4 Citations (Scopus)
    8 Downloads (Pure)

    Abstract

    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.
    Original languageEnglish
    JournalMolecules
    Volume23
    Issue number8
    DOIs
    Publication statusPublished - 2018
    MoE publication typeA1 Journal article-refereed

    Keywords

    • Graph theory
    • Lignans
    • Molecular dynamics

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