Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory
Keyword(s):
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.
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2020 ◽
Vol 124
(22)
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pp. 4590-4597
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2019 ◽
Vol 123
(15)
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pp. 3344-3354
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2008 ◽
Vol 128
(18)
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pp. 185102
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Solvation free-energy pressure corrections in the three dimensional reference interaction site model
2015 ◽
Vol 143
(18)
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pp. 184116
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2020 ◽
Vol 152
(11)
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pp. 114108
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2001 ◽
Vol 114
(21)
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pp. 9506-9511
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