کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1412030 1501926 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Conformational properties of β-residue-containing oligopeptides in apolar solvent
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Conformational properties of β-residue-containing oligopeptides in apolar solvent
چکیده انگلیسی
Molecular dynamics simulations carried out on short linear peptides incorporating β-Ala residues, namely Boc-β-Ala-Phe-OMe (1) and Boc-Met-β-Ala-Phe-OMe (2), reveal a markedly different conformational-dynamical behaviour. The tripeptide (2), showing free energy minima deeper than the dipeptide is predicted to be characterized by long-lived conformers. The present theoretical results may help in rationalizing experimental (IR, NMR) results on (1) and (2) and definitely show the importance of a dynamical approach for a correct interpretation and prediction of the conformational behaviour in solution even for relatively small molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 785, Issues 1–3, 6 March 2006, Pages 176-181
نویسندگان
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