書誌事項
- タイトル別名
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- The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method
抄録
<p>The octanol–water partition coefficient (logP) is not only an important index value of the hydrophobicity (or hydrophilicity) of a substance, but it is possible to predict the absorbability and accumulation of organic compounds in the living body, and application to the development of new drugs can be expected. In this paper, the logP values of compounds were predicted by solvation free energy calculation using packaged software, Gaussian09. In calculations of free energy in solution, we used CPCM, IEFPCM and SMD methods in the SCRF methods and compared the logP calculated by those methods with that observed by experiments. The results suggest that the SMD method gave better results than the other two.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 18 (5), 241-243, 2019
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390565134838641280
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- NII論文ID
- 130007815056
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- ISSN
- 13473824
- 13471767
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可