کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
443016 | 692455 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A combined in silico strategy to describe the variation of some 3D molecular properties of β-cyclodextrin due to the formation of inclusion complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A powerful in silico strategy based on the combined use of two computational tools (MLP and MIFs) able to calculate and visualize 3D molecular fields can give useful information about surface properties of macromolecules involved in the mechanisms of formation of complexes. In particular, this study investigated the variation in polar/hydrophobic pattern induced on the β-CD alone (i.e. =without the ligand) by the inclusion of four ligands having different lipophilicities and small size. Results indicate that, in the presence of guests with log P > 0, the hydrophobicity of β-CD increases in the cavity and its surroundings on the primary face.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 25, Issue 3, November 2006, Pages 296–303
Journal: Journal of Molecular Graphics and Modelling - Volume 25, Issue 3, November 2006, Pages 296–303
نویسندگان
Giuseppe Ermondi, Claudio Anghilante, Giulia Caron,