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

Thomas Sandberg; Christian Weinberger; Jan-Henrik Smått

doi:10.3390/molecules23081990

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

Thomas Sandberg, Christian Weinberger, Jan-Henrik Smått

Tutkimustuotos: Lehtiartikkeli › Artikkeli › Tieteellinen › vertaisarvioitu

4 Sitaatiot (Scopus)

6 Lataukset (Pure)

Abstrakti

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.

Alkuperäiskieli	Englanti
Julkaisu	Molecules
Vuosikerta	23
Numero	8
DOI - pysyväislinkit	https://doi.org/10.3390/molecules23081990
Tila	Julkaistu - 2018
OKM-julkaisutyyppi	A1 Julkaistu artikkeli, soviteltu

Keywords

Graph theory
Lignans
Molecular dynamics

Pääsy asiakirjaan

10.3390/molecules23081990

molecules-23-01990.pdf

Viittausmuodot

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title = "Molecular Dynamics on Wood-Derived Lignans Analyzed by Intermolecular Network Theory.",

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, Graph theory, Lignans, Molecular dynamics, Graph theory, Lignans, Molecular dynamics",

author = "Thomas Sandberg and Christian Weinberger and Jan-Henrik Sm{\aa}tt",

year = "2018",

doi = "10.3390/molecules23081990",

language = "English",

volume = "23",

journal = "Molecules",

issn = "1420-3049",

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T1 - Molecular Dynamics on Wood-Derived Lignans Analyzed by Intermolecular Network Theory.

AU - Sandberg, Thomas

AU - Weinberger, Christian

AU - Smått, Jan-Henrik

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - Graph theory

KW - Lignans

KW - Molecular dynamics

KW - Graph theory

KW - Lignans

KW - Molecular dynamics

KW - Graph theory

KW - Lignans

KW - Molecular dynamics

U2 - 10.3390/molecules23081990

DO - 10.3390/molecules23081990

M3 - Article

VL - 23

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 8

ER -

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

Abstrakti

Keywords

Pääsy asiakirjaan

Sormenjälki

Viittausmuodot