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

A1 Journal article (refereed)


Internal Authors/Editors


Publication Details

List of Authors: Thomas Olof Sandberg, Christian Weinberger, Jan-Henrik Smått
Publication year: 2018
Journal: Molecules
Journal acronym: Molecules
Volume number: 23
Issue number: 8
Start page: 1990
End page: 19990
ISSN: 1420-3049
eISSN: 1420-3049


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.


Keywords

Graph theory, Lignans, Molecular dynamics


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Last updated on 2019-19-11 at 05:49