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

Thomas Sandberg, Christian Weinberger, Jan-Henrik Smått

    Research output: Contribution to journalArticleScientificpeer-review

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    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 languageUndefined/Unknown
    Pages (from-to)1990–19990
    Issue number8
    Publication statusPublished - 2018
    MoE publication typeA1 Journal article-refereed


    • Graph theory
    • Lignans
    • Molecular dynamics

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