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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| Дата: | 2017 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2017
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/156988 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
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irk-123456789-1569882019-06-20T01:26:14Z On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results Patsahan, T. Ilnytskyi, J.M. Pizio, O. 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 curcumin molecule proposed by us recently [ J. Mol. Liq., 2016, 223, 707] in combination with the SPC/E water, and the OPLS-UA type models for methanol and dimethyl sulfoxide have been applied. We have described changes of the internal structure of the solute molecule induced by different solvent media in very detail. The pair distribution functions between particular fragments of a solute molecule with solvent particles have been analyzed. Statistical features of the hydrogen bonding between different species were explored. Finally, we have obtained a selfdiffusion coefficient of curcumin molecules in three model solvents. За допомогою методу молекулярної динамiки (МД) проведено комп’ютерне моделювання та дослiджено властивостi однiєї молекули куркумiну у водi, метанолi та диметилсульфоксидi при постiйних температурi та тиску. Для цього використано модель, запропоновану нами нещодавно для куркумiну в рамках силового поля OPLS-UA [ J. Mol. Liq., 2016, 223, 707] та поєднано її iз моделлю води SPC/E та моделями OPLS-UA для метанолу i диметилсульфоксиду. Нами отримано детальний опис змiн у внутрiшнiй структурi розчиненої молекули, якi спричинюються рiзними середовищами розчинника. Проаналiзовано парнi функцiї розподiлу мiж окремими фрагментами молекули куркумiну та молекулами розчинника. Дослiджено статистичнi характеристики водневих зв’язкiв мiж рiзними компонентами. Насамкiнець, отримано коефiцiєнт самодифузiї молекули куркумiну в трьох модельних розчинниках. 2017 Article 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. 1607-324X PACS: 02.70.Ns, 61.20.Ja, 82.30.Rs, 87.15.hp DOI:10.5488/CMP.20.23003 arXiv:1706.07253 http://dspace.nbuv.gov.ua/handle/123456789/156988 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
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 curcumin molecule proposed by us recently [ J. Mol. Liq., 2016, 223, 707] in combination with the SPC/E water, and the OPLS-UA type
models for methanol and dimethyl sulfoxide have been applied. We have described changes of the internal
structure of the solute molecule induced by different solvent media in very detail. The pair distribution functions between particular fragments of a solute molecule with solvent particles have been analyzed. Statistical
features of the hydrogen bonding between different species were explored. Finally, we have obtained a selfdiffusion coefficient of curcumin molecules in three model solvents. |
| format |
Article |
| author |
Patsahan, T. Ilnytskyi, J.M. Pizio, O. |
| spellingShingle |
Patsahan, T. Ilnytskyi, J.M. Pizio, O. On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results Condensed Matter Physics |
| author_facet |
Patsahan, T. Ilnytskyi, J.M. Pizio, O. |
| author_sort |
Patsahan, T. |
| title |
On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results |
| title_short |
On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results |
| title_full |
On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results |
| title_fullStr |
On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results |
| title_full_unstemmed |
On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results |
| title_sort |
on the properties of a single opls-ua model curcumin molecule in water, methanol and dimethyl sulfoxide. molecular dynamics computer simulation results |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2017 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/156988 |
| citation_txt |
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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
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2023-05-20T17:50:57Z |
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2023-05-20T17:50:57Z |
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