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J-GLOBAL ID：201902232455216486   Reference number：19A0880882

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation

化学自由エネルギー計算を用いたオクタノール-水分配係数に及ぼす原子電荷の影響【JST・京大機械翻訳】

Author (3)： Ogata Koji (RIKEN Innovation Center, Nakamura Laboratory, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan) ,  Hatakeyama Makoto (RIKEN Innovation Center, Nakamura Laboratory, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan) ,  Nakamura Shinichiro (RIKEN Innovation Center, Nakamura Laboratory, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan)
Material： Molecules (Web)
Volume： 23  Issue： 2  Page： 425  Publication year： 2018 
JST Material Number： U7014A  ISSN： 1420-3049  CODEN： MOLEFW  Document type： Article
Article type： 原著論文  Country of issue： Switzerland (CHE)  Language： ENGLISH (EN)

Abstract/Point： The octanol-water partition co...

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Thesaurus term： simulation ,  solubility (ratio) ,  bioavailability ,  *free energy ,  *electric charge ,  correlation coefficient ,  solvation ,  Computer Simulation ,  thermodynamic integral ,  computed value ,  quantum chemical calculation ,  water environment ,  Molecular Dynamics Simulation ,  computer application ,  utilization
Semi thesaurus term： 相関係 ,  膜透過性 ,  *自由エネルギー計算 , 【Automatic Indexing@JST】

Author keywords (4)： MD simulation ,  thermodynamic integration ,  solvation environment ,  atomic charge

JST classification (2)： Enzyme in general  (EB09010D) ,  Pyridines  (CF07095Q)

Reference (57)：

• Hansch, C.; Fujita, T. p-σ-π analysis. A method for the correlation of biological activity and chemical structure. J. Am. Chem. Soc. 1964, 86, 1616-1626.
• Leo, A.; Hansch, C.; Elkins, D. Partition coefficients and their uses. Chem. Rev. 1971, 71, 525-616.
• Sangster, J. Octanol-water partition coefficients of simple organic compounds. J. Phys. Chem. Ref. Data 1989, 18, 1111-1229.
• Fujita, T.; Iwasa, J.; Hansch, C. A new substituent constant, π, derived from partition coefficients. J. Am. Chem. Soc. 1964, 86, 5175-5180.
• Devoe, H.; Miller, M.M.; Wasik, S.P. Generator columns and high pressure liquid chromatography for determining aqueous solubilities and octanol-water partition coefficients of hydrophobic substances. J. Res. Nat. Bur. Stand. 1981, 86, 361-366.

Terms in the title (3)： 化学 ,  自由エネルギー計算 ,  オクタノール-水分配係数