کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591211 | 1507010 | 2005 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Selenocysteine derivatives I. Sidechain conformational potential energy surface of N-acetyl-l-selenocysteine-N-methylamide (MeCO-l-Sec-NH-Me) in its βl backbone conformation
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Selenocysteine is expected to have 92=81 conformations [in the backbone: Ï(g+,a,gâ)ÃÏ(g+,a,gâ); 32=9 and in the sidechain: Ï1(g+,a,gâ)ÃÏ2(g+,a,gâ); 32=9]. All torsional modes of the sidechain (Ï1: rotation about the Cα-Cβ and Ï2: rotation about the Cβ-Se bonds) were investigated in the relaxed βl backbone [(Ï,Ï), (a,a)] conformation. The relaxed potential energy surface (PES) obtained at the RHF/3-21G level of theory contained seven out of nine possible minima of the sidechain. All minima were re-optimized at the RHF/6-31G(d) and the B3LYP/6-31G(d) levels of theory. Two of the minima (g+a) and (gâg+) located at RHF/3-21G level of theory were annihilated when optimized at higher levels of theory. The frequency calculations for the found minima were used to construct the thermodynamic functions. The relative energies of the -CH2-SeH sidechain conformations have been compared with the relative energies of the analogous -CH2-SH and -CH2-OH sidechain conformers. Oxidative dimerization energies were also estimated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 111-125
Journal: Journal of Molecular Structure: THEOCHEM - Volume 725, Issues 1â3, 11 July 2005, Pages 111-125
نویسندگان
Imre L. Hegedűs, Michelle A. Sahai, Máté Labádi, Milán SzÅri, Gábor Paragi, Bela Viskolcz, Andrea Bottoni,