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Molecules 2018, 23(8), 1990; https://doi.org/10.3390/molecules23081990

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

1
Centre of Excellence for Functional Materials, Laboratory for Physical Chemistry, Åbo Akademi University, Porthansgatan 3–5, FI-20500 Åbo, Finland
2
Department of Chemistry–Inorganic Functional Materials, Paderborn University, 33098 Paderborn, Germany
*
Author to whom correspondence should be addressed.
Received: 3 July 2018 / Revised: 8 August 2018 / Accepted: 8 August 2018 / Published: 10 August 2018
(This article belongs to the Special Issue Lignans)
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Abstract

The dynamics of interactions to a solvent is a key factor in the proper characterization of new molecular structures. In molecular dynamics simulations, the solvent molecules are explicitly present, thereby defining a more accurate description on how the solvent molecules affect the molecular conformation. Intermolecular interactions in chemical systems, e.g., hydrogen bonds, can be considered as networks or graphs. Graph theoretical analyses can be an outstanding tool in analyzing the changes in interactions between solvent and solute. In this study, the software ChemNetworks 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. View Full-Text
Keywords: lignan; molecular dynamics; intermolecular interactions; graph theory lignan; molecular dynamics; intermolecular interactions; graph theory
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Sandberg, T.O.; Weinberger, C.; Smått, J.-H. Molecular Dynamics on Wood-Derived Lignans Analyzed by Intermolecular Network Theory. Molecules 2018, 23, 1990.

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