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...
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| Veröffentlicht in: | Condensed Matter Physics |
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| Datum: | 2017 |
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | Englisch |
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Інститут фізики конденсованих систем НАН України
2017
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| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/156988 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | 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. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862579606138126336 |
|---|---|
| author | Patsahan, T. Ilnytskyi, J.M. Pizio, O. |
| author_facet | Patsahan, T. Ilnytskyi, J.M. Pizio, O. |
| 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. |
| collection | DSpace DC |
| container_title | Condensed Matter Physics |
| 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.
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.
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| first_indexed | 2025-11-26T19:17:40Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-156988 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1607-324X |
| language | English |
| last_indexed | 2025-11-26T19:17:40Z |
| publishDate | 2017 |
| publisher | Інститут фізики конденсованих систем НАН України |
| record_format | dspace |
| spelling | Patsahan, T. Ilnytskyi, J.M. Pizio, O. 2019-06-19T12:23:12Z 2019-06-19T12:23:12Z 2017 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 https://nasplib.isofts.kiev.ua/handle/123456789/156988 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. O.P. is grateful to D. Vazquez and M. Aguilar for technical support of this work at the Institute
 of Chemistry of UNAM. Fruitful discussions with Dr. Manuel Soriano and Dr. Hector Dominguez are
 gratefully acknowledged. T.P. acknowledges allocation of computer time at the cluster of ICMP of the
 National Academy of Science of Ukraine and Ukrainian National Grid. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results Властивостi OPLS-UA моделi однiєї молекули куркумiну у водi, метанолi та диметилсульфоксидi. Результати комп’ютерного моделювання методом молекулярної динамiки Article published earlier |
| spellingShingle | 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. |
| title | On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results |
| title_alt | Властивостi OPLS-UA моделi однiєї молекули куркумiну у водi, метанолi та диметилсульфоксидi. Результати комп’ютерного моделювання методом молекулярної динамiки |
| 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_short | 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 |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/156988 |
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