کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419360 | 1506983 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mercedes Benz model of neutral amino-acid side chains
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present a 2-d coarse-grain model of polar and non-polar amino-acid side chains, and investigate their thermodynamic and structural properties in solution. The molecules interact via a Lennard-Jones potential and a local treatment of the hydrogen bond energy. Such a form allows very fast highly converged calculations. Estimates of the Gibbs free energy of hydration (GFEH) of the solutes show good qualitative agreement with experiments. We find moreover that contributions to the GFEH are linked to the perturbations of the solvent hydration shell structure. For large hydrophobic solutes, unfavorable GFEH results mainly from an increase of the water-water energy contribution, while for hydrophilic solutes the increase in solvent energy is compensated by the solute-solvent energy. The model appears therefore to capture the main features of non-charged amino-acids hydration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 774, Issues 1â3, 6 November 2006, Pages 23-28
Journal: Journal of Molecular Structure: THEOCHEM - Volume 774, Issues 1â3, 6 November 2006, Pages 23-28
نویسندگان
Jean-Paul Becker, Olivier Collet,