کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5410225 | 1506556 | 2016 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparing the ion affinity of two ionophores: Theoretical study of alkali earth metal ion-nano tubular cyclic peptide complexes
ترجمه فارسی عنوان
مقایسه یون دو یونوفور: مطالعه ی تئوری مجتمع های پپتیدی سیکل یونی نانو لوله ای
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
The theoretical study of ion affinity of cyclic peptides containing l-proline (Cyclo(l-Pro)3 and Cyclo(l-Pro)4) with alkali earth metal ions has been carried out using the DFT methods. The metal binding affinity of these cyclic peptides has been evaluated using the binding energy. For both peptidic systems, the binding energies increased as Be2Â +Â >Â Mg2Â +Â >Â Ca2Â +Â >Â Sr2Â +Â >Â Ba2Â + in the gas phase. The orbital nature of different interactions between the metal cations and the cyclic peptides has been analyzed by means of NBO. The ion affinity of both cyclic peptides in bulk water has been considered, too. In addition, the micro-solvation effect on the ion affinity of both cyclic peptides has been studied in the gas and bulk water phases. The dispersion corrected binding energies of complexes calculated and compared with uncorrected results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 214, February 2016, Pages 101-110
Journal: Journal of Molecular Liquids - Volume 214, February 2016, Pages 101-110
نویسندگان
Alireza Najafi Chermahini, Zahra Jafari Chermahini,