کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411342 | 1501856 | 2009 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational and electronic study of cis-peptides (non-proline residues) occurring in natural proteins
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
First-principle computations were carried out on the conformational hyperspace of cis-peptide bond isomers of Ac-Gly-Gly-NHMe, Ac-Gly-Ala-NHMe, Ac-Ala-Gly-NHMe and Ac-Ala-Ala-NHMe. Using the concept of multidimensional conformational analysis (MDCA), geometry optimisations were performed at B3LYP/6-31G(d) level of theory, and single point energies were calculated at the B3LYP/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory for the corresponding optimized structures. The relative stabilities of the various conformers were analysed using the theory of atoms in molecules. The theoretical results were compared with some experimental data (X-ray).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 934, Issues 1â3, 30 September 2009, Pages 103-111
Journal: Journal of Molecular Structure - Volume 934, Issues 1â3, 30 September 2009, Pages 103-111
نویسندگان
Lucas J. Gutierrez, Héctor A. Baldoni, Ricardo D. Enriz,