On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results

The properties of model solutions consisting of a solute — single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal ensemble. The united atom OPLS force field (OPLS-UA) model for curcum...

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Bibliographic Details
Published in:Condensed Matter Physics
Main Authors: T. Patsahan, J.M. Ilnytskyi, O. Pizio
Format: Article
Language:English
Published: Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine 2017-06-01
Subjects:
curcumin
united atom model
molecular dynamics
water
methanol
dimethyl sulfoxide
Online Access:https://doi.org/10.5488/CMP.20.23003

Internet

https://doi.org/10.5488/CMP.20.23003

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