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

3 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

Sormenjälki Sukella tutkimusaiheisiin 'Molecular Dynamics on Wood-Derived Lignans Analyzed by Intermolecular Network Theory.'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.

Viittausmuodot

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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.",

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AU - Weinberger, Christian

AU - Smått, Jan-Henrik

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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

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JO - Molecules

JF - Molecules

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