Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study
We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose. The model consists of the OPLS-UA type model for the enol conf...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2023-07-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.26.33605 |
| _version_ | 1797752211642515456 |
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| author | T. Patsahan O. Pizio |
| author_facet | T. Patsahan O. Pizio |
| author_sort | T. Patsahan |
| collection | DOAJ |
| description | We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose. The model consists of the OPLS-UA type model for the enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016), the OPLS model for the dimethylsulfoxide (DMSO) and the SPC/E water model. Radial distributions for the centers of mass of curcumin molecules are evaluated and the corresponding running coordination numbers are analyzed. The disaggregation of curcumin clusters upon increasing the DMSO content in water-DMSO solvent is elucidated. Changes of the distribution of water and DMSO species around curcumin molecules are investigated. A qualitative comparison of our findings with the results of other authors is performed. A possibility to relate predictions of the model with the experimental observations in terms of the so-called critical water aggregation percentage is discussed. |
| first_indexed | 2024-03-12T17:01:02Z |
| format | Article |
| id | doaj.art-95bf47682e3f49ecae7669ce094df639 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-03-12T17:01:02Z |
| publishDate | 2023-07-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-95bf47682e3f49ecae7669ce094df6392023-08-07T13:48:53ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792023-07-012633360510.5488/CMP.26.33605Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation studyT. PatsahanO. PizioWe explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose. The model consists of the OPLS-UA type model for the enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016), the OPLS model for the dimethylsulfoxide (DMSO) and the SPC/E water model. Radial distributions for the centers of mass of curcumin molecules are evaluated and the corresponding running coordination numbers are analyzed. The disaggregation of curcumin clusters upon increasing the DMSO content in water-DMSO solvent is elucidated. Changes of the distribution of water and DMSO species around curcumin molecules are investigated. A qualitative comparison of our findings with the results of other authors is performed. A possibility to relate predictions of the model with the experimental observations in terms of the so-called critical water aggregation percentage is discussed.https://doi.org/10.5488/CMP.26.33605curcuminunited atom modelmolecular dynamicswaterdimethylsulfoxideclusters |
| spellingShingle | T. Patsahan O. Pizio Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study Condensed Matter Physics curcumin united atom model molecular dynamics water dimethylsulfoxide clusters |
| title | Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study |
| title_full | Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study |
| title_fullStr | Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study |
| title_full_unstemmed | Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study |
| title_short | Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study |
| title_sort | aspects of the microscopic structure of curcumin solutions with water dimethylsulfoxide solvent molecular dynamics computer simulation study |
| topic | curcumin united atom model molecular dynamics water dimethylsulfoxide clusters |
| url | https://doi.org/10.5488/CMP.26.33605 |
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