کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1193155 1492297 2012 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical elucidation of coordination properties of histidine and lysine to Mn2+
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
A theoretical elucidation of coordination properties of histidine and lysine to Mn2+
چکیده انگلیسی

Present account is an elucidation of interaction between histidine and lysine with Mn2+ in the gas phase by quantum chemical calculations. In addition, side chain effects of these amino acids on relative stability of different coordination modes have been considered by theoretical methods. Three types of complexation mode have been considered: (i) three dentate chelation of neutral amino acids; (ii) two dentate chelation of neutral amino acids; (iii) chelation of amino acids to metal ion in zwitterionic forms. Structure and vibrational frequencies have been determined by B3LYP method. Energy calculations are carried out in CCSD(T) level. For both Mn2+–Histidine and Mn2+–Lysine systems, the most stable structure resulted from interaction of neutral amino acids with metal cation via two amino groups and carbonyl oxygen while the complexes ground electronic state is determined as 6A. This is in contrast to Mn2+–Glycine system in which the most stable structure resulted from interaction of zwitterionic amino acid with metal ion.

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► Interaction between histidine and lysine with Mn2+ in the gas phase by quantum chemical calculations.
► Three types of complexation mode have been considered: (i) three dentate chelation of neutral amino acids; (ii) two dentate chelation of neutral amino acids; (iii) chelation of amino acids to metal ion in zwitterionic forms.
► The most stable structure resulted from interaction of neutral amino acids with metal cation via two amino groups and carbonyl oxygen.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Mass Spectrometry - Volume 313, 1 March 2012, Pages 47–57
نویسندگان
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