کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7788863 | 1500634 | 2015 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: Free energy and geometrical insights for stability and solubility
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: Free energy and geometrical insights for stability and solubility In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: Free energy and geometrical insights for stability and solubility](/preview/png/7788863.png)
چکیده انگلیسی
Cyclodextrin-related host-guest encapsulation is pivotal to modulate the solubility of C60, thereby promoting its potential therapeutic applications. Here we present a computational study on γ-cyclodextrin bi-capped C60 complex, probing characteristics for all the possible stoichiometry in aqueous solution. The potential of mean force (PMF) delineating the association process was computed, while the geometrical features of corresponding thermodynamically-favored stoichiometry are captured by molecular dynamics simulations, which provides insightful explanations to previous experimental and computational results. PMF partitioning indicates that intermolecular van der Waals dispersion forces are essential for molecular recognition and self-assembly, and the hydrogen-bonding interactions play a key role in dissolving the complex in water.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Carbohydrate Polymers - Volume 124, 25 June 2015, Pages 188-195
Journal: Carbohydrate Polymers - Volume 124, 25 June 2015, Pages 188-195
نویسندگان
Ruyin Cao, Shanshan Wu,