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 curc...
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| Date: | 2017 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2017
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/156988 |
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| 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. |