Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin.

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作者： Khanittha,Kerdpol ^[1] ; Rathawat,Daengngern ^[2] ; Chanchai,Sattayanon ^[3] ; Supawadee,Namuangruk ^[4] ; Thanyada,Rungrotmongkol ^[4] ; Peter,Wolschann ^[5] ; Nawee,Kungwan ^[6] ; Supot,Hannongbua ^[7]

作者单位： Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. ^[1] Department of Chemistry, Faculty of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand. ^[2] Integrated Applied Chemistry Research Unit, Faculty of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand. ^[3] National Nanotechnology Center (NANOTEC), NSTDA, 111 Thailand Science Park, Pahonyothin Road, Klong Luang, Pathum Thani 12120, Thailand. ^[4] Structural and Computational Biology Research Unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. ^[5] Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand. ^[6] Molecular Sensory Science Center, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. ^[7] Department of Pharmaceutical Chemistry, University of Vienna, 1090 Vienna, Austria. ^[8] Institute of Theoretical Chemistry, University of Vienna, 1090 Vienna, Austria. ^[9] Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand. ^[10] Center of Excellence in Materials Science and Technology, Chiang Mai University, Chiang Mai 50200, Thailand. ^[11]

关键词 3-hydroxyflavone (3HF)density functional theory (DFT)excited-state proton transfer (ESPT)molecular dynamics (MD)γ-cyclodextrin (γ-CD)

主题词类黄酮物质(Flavonoids);模型, 分子(Models, Molecular);分子构象(Molecular Conformation);质子(Protons);溶剂(Solvents);水(Water);γ环糊精类(gamma-Cyclodextrins)

DOI 10.3390/molecules26040843

PMID 33562757

发布时间 2021-05-11

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