Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory
The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represented with the united atom TraPPE force field parame...
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| Format: | Article |
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MDPI AG
2021-09-01
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| Series: | Physchem |
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| Online Access: | https://www.mdpi.com/2673-7167/1/2/15 |
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| author | Dipankar Roy Devjyoti Dutta Andriy Kovalenko |
| author_facet | Dipankar Roy Devjyoti Dutta Andriy Kovalenko |
| author_sort | Dipankar Roy |
| collection | DOAJ |
| description | The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represented with the united atom TraPPE force field parameters. The 3D-RISM-KH computed partition functions are in good agreement with the experimental results. Our computational scheme can be used for a quantitative structure partitioning prediction for decadiene-water system, which has been used in membrane-mimicking of the egg-lecithin/water permeability experiments. |
| first_indexed | 2024-03-10T06:16:26Z |
| format | Article |
| id | doaj.art-98af743c03954d3c94588b081fd71375 |
| institution | Directory Open Access Journal |
| issn | 2673-7167 |
| language | English |
| last_indexed | 2024-03-10T06:16:26Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
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| series | Physchem |
| spelling | doaj.art-98af743c03954d3c94588b081fd713752023-11-22T19:41:41ZengMDPI AGPhyschem2673-71672021-09-011221522410.3390/physchem1020015Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation TheoryDipankar Roy0Devjyoti Dutta1Andriy Kovalenko2Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation Centre for Engineering, 9211-116 Street NW, Edmonton, AB T6G 1H9, CanadaDepartment of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8, CanadaDepartment of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E8, CanadaThe Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represented with the united atom TraPPE force field parameters. The 3D-RISM-KH computed partition functions are in good agreement with the experimental results. Our computational scheme can be used for a quantitative structure partitioning prediction for decadiene-water system, which has been used in membrane-mimicking of the egg-lecithin/water permeability experiments.https://www.mdpi.com/2673-7167/1/2/153D-RISM-KHmolecular solvation theorypartition coefficientmolecular dynamicsmachine learningregression models |
| spellingShingle | Dipankar Roy Devjyoti Dutta Andriy Kovalenko Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory Physchem 3D-RISM-KH molecular solvation theory partition coefficient molecular dynamics machine learning regression models |
| title | Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory |
| title_full | Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory |
| title_fullStr | Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory |
| title_full_unstemmed | Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory |
| title_short | Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory |
| title_sort | predicting 1 9 decadiene water partition coefficients using the 3d rism kh molecular solvation theory |
| topic | 3D-RISM-KH molecular solvation theory partition coefficient molecular dynamics machine learning regression models |
| url | https://www.mdpi.com/2673-7167/1/2/15 |
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