کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5350701 | 1503560 | 2017 | 20 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of arginine, glycine and aspartic acid on Mg and Mg-based alloy surfaces: A first-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Studying the adsorption behaviors of biomolecules on the surface of Mg and Mg-based alloy has a fundamental and important role for related applications in biotechnology. In the present work, we systematically investigate and compare the adsorption properties of three typical amino acids, i.e., Arg (arginine), Gly (glycine) and Asp (aspartic acid), which form RGD tripeptide, on the Mg (0Â 0Â 0Â 1) surface with various doping (Zn, Y, and Nd), and aim to realize proper binding between biomolecules and Mg and Mg-based biomedical materials. Our results show that flat adsorption configurations of the functional groups binding to the surfaces are favored in energy for all the three selected amino acids. In specific, for the amino acids adsorped on clean Mg (0Â 0Â 0Â 1) surface, the adsorption energy (Eads) of Arg is found to be â1.67Â eV for the most stable configuration, with amino and guanidyl groups binding with the surface. However, Gly (Asp) is found to binding with the surface through amino and carboxyl groups, with a â1.16Â eV (â1.15Â eV) binding energy. On the 2% Zn doped Mg (0Â 0Â 0Â 1) alloy surface (Mg-Zn (2%)), the Eads are significantly increased to be â1.91Â eV, â1.32Â eV and â1.35Â eV for Arg, Gly and Asp, respectively. While the Mg-Y (1%) and Mg-Nd (1%) slightly weaken the adsorption of three amino acids. Moreover, we have performed detail discussions of the binding properties between amino acids and surfaces by projected density of states (PDOS) combined with charge transfer analyses. Our studies provide a comprehensive understanding on the interactions between amino acids and Mg and Mg-based alloy surfaces, with respect to facilitate the applications of Mg and Mg-based biomedical alloys in biosensing, drug delivery, biomolecule coating and other fields in biotechnology.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 409, 1 July 2017, Pages 149-155
Journal: Applied Surface Science - Volume 409, 1 July 2017, Pages 149-155
نویسندگان
Zhe Fang, Jianfeng Wang, Xiaofan Yang, Qiang Sun, Yu Jia, Hairong Liu, Tingfei Xi, Shaokang Guan,