کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418685 | 1506969 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational study on dipeptides containing phenylalanine: A DFT approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
DFT calculations has been done applying 6-31Gâ basis set on a series of dipeptides where the N-terminus position is fixed with phenylalanine and the C-terminus is varied with eight different amino acids. Different geometrical parameters (bond angle, bond length, geometry around α-carbon atom) are thoroughly investigated to study the effect of amino acid sequence on dipeptide. Dihedral angle data analysis shows the deviation of amide plane from planarity, which is due to the combined effect of the steric hindrance of -R group and hydrogen bonding. The λmax value for phenylalanine has been calculated, which shows good agreement with the experimental value. A rigid potential energy scan is performed on phenylalanine by rotating -CH2Ph, -COOH and -NH2 groups separately to get some idea about the conformational stability.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1â3, 25 May 2007, Pages 81-89
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1â3, 25 May 2007, Pages 81-89
نویسندگان
Souvik Mondal, Durga Sankar Chowdhuri, Soumen Ghosh, Ajay Misra, Sudipta Dalai,