کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5372489 1388884 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Correlation between NQR parameters and residue size of aliphatic amino acids and their dimers
چکیده انگلیسی

Nuclear quadrupole coupling constants (NQCC), χ, and asymmetry parameters, η, of 2D, 14N and 17O nuclei have been calculated for aliphatic amino acids and their dimers using MP2/6-311++G** method to shed some light on the differences between the structural parameters in the aliphatic amino acids and their dimers. For this purpose, electric field gradient (EFG) at the sites of quadrupolar nuclei have been calculated and evaluated for each compound. A correlation is observed between the calculated NQCC parameters and the conformational structures of the compounds, showing that extraction of structural data from the NQR spectra might be promising. Our results showed that 17O NQCC of terminal carboxylic acid and 14N NQCC of the terminal amino groups are, respectively, the least and the most sensitive parameters to the variation of the size of the residue. It is found also that conformation of R (i.e. values of the dihedral angles) plays a very effective role in the determination of the values of the calculated NQCC parameters. Sensitivity of the NQR parameters to the changes in the conformational structure is significantly greater (nearly 20-fold) than that to the changes in the other structural parameters such as bond lengths.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biophysical Chemistry - Volume 120, Issue 1, 1 March 2006, Pages 62-70
نویسندگان
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