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

A1 Originalartikel i en vetenskaplig tidskrift (referentgranskad)


Interna författare/redaktörer


Publikationens författare: Thomas Olof Sandberg, Christian Weinberger, Jan-Henrik Smått
Publiceringsår: 2018
Tidskrift: Molecules
Tidskriftsakronym: Molecules
Volym: 23
Nummer: 8
Artikelns första sida, sidnummer: 1990
Artikelns sista sida, sidnummer: 19990
ISSN: 1420-3049
eISSN: 1420-3049


Abstrakt

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.


Nyckelord

Graph theory, Lignans, Molecular dynamics


Dokument


Senast uppdaterad 2019-13-12 vid 04:40