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 language | English |
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Journal | Molecules |
Volume | 23 |
Issue number | 8 |
DOIs | |
Publication status | Published - 2018 |
MoE publication type | A1 Journal article-refereed |
Keywords
- Graph theory
- Lignans
- Molecular dynamics