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Molecular mechanics study of β-cyclodextrin 6-O-monobenzoate inclusion complexes

✍ Scribed by Ping Jiang; Hong-Wei Sun; Rong-Xin Shen; Jing Shi; Cheng-Ming Lai

Book ID
114144024
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
223 KB
Volume
528
Category
Article
ISSN
0166-1280

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✍ Lynda Seridi; Ahmed Boufelfel 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 871 KB

We investigated the inclusion process of Lamotrigine (LMN) in beta cyclodextrin (β-CD) with 1:1 stoichiometry using empirical, semi-empirical and quantum mechanical calculations models. We have found that the quantum and hybrid ONIOM2 methods gave the most favorable orientation in which the guest mo