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J-GLOBAL ID：201602292020582997   Reference number：16A0790099

A theoretical study on the microencapsulation of herbicide MCPA with native β-cyclodextrin and its derivatives by a molecular dynamics/quantum mechanics/continuum solvent model approach

Β-シクロデキストリンとその誘導体の4-クロロ2メチルへの包接機構をMD/QM/CSM法を用いて計算した。【JST・京大機械翻訳】

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Author (7)： Zhou Yumei (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology) ,  Zhou Baojing (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology) ,  Nie Xuemei (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology) ,  Ye Renlong (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology) ,  Gong Xuedong (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology) ,  Zhu Weihua (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology) ,  Xiao Heming (Computational Institute for Molecules and Materials,School of Chemical Engineering,Nanjing University of Science and Technology)
Material： Huagong Jinzhan  (Chemical Industry and Engineering Progress)
Volume： 34  Issue： 12  Page： 4185-4190  Publication year： 2015 
JST Material Number： C2014A  ISSN： 1000-6613  CODEN： HUJIEK  Document type： Article
Article type： 原著論文  Country of issue： China (CHN)  Language： CHINESE (ZH)

Abstract/Point： Microencapsulation is an effec...

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Thesaurus term： medium ,  hot spot ,  solvent effect ,  molecular dynamics ,  clathrate compound ,  reliability (property) ,  quantum theory ,  free energy ,  *pesticide ,  supramolecular complex
Semi thesaurus term： 線形相関 , 【Automatic Indexing@JST】

Author keywords (5)： computational chemistry ,  thermodynamic properties ,  continuum solvent modeling ,  binding affinity ,  cyclodextrin

JST classification (1)： Molecular compounds  (CE02000C)

Terms in the title (5)： シクロデキストリン ,  誘導体 ,  Md ,  CSM ,  計算