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

The effect of microsolvation on excited-state proton transfer (ESPT) reaction of 3-hydroxyflavone (3HF) and its inclusion complex with γ-cyclodextrin (γ-CD) was studied using computational approaches. From molecular dynamics simulations, two possible inclusion complexes formed by the chromone ring (...

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Detalles Bibliográficos
Autores principales:	Kerdpol, Khanittha, Daengngern, Rathawat, Sattayanon, Chanchai, Namuangruk, Supawadee, Rungrotmongkol, Thanyada, Wolschann, Peter, Kungwan, Nawee, Hannongbua, Supot
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7914428/ https://www.ncbi.nlm.nih.gov/pubmed/33562757 http://dx.doi.org/10.3390/molecules26040843

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