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

• Published in: Condensed Matter Physics
• Date: 2017
• Main Authors: Patsahan, T., Ilnytskyi, J.M., Pizio, O.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2017
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/156988
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results / T. Patsahan, J.M. Ilnytskyi, O. Pizio // Condensed Matter Physics. — 2017. — Т. 20, № 2. — С. 23003: 1–20. — Бібліогр.: 40 назв. — англ.

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 curc...