کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10574104 976501 2005 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study on the binding of O2, NO and CO to heme proteins
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
A theoretical study on the binding of O2, NO and CO to heme proteins
چکیده انگلیسی
The hybrid density functional B3LYP is used to describe the bonding of the diatomic molecules O2, NO and CO to ferrous heme. Three different models are used, a five-coordinated porphyrin in benzene, the myoglobin active site including the distal histidine and the binuclear center in cytochrome oxidase. The geometric and electronic structures are well described by the B3LYP functional, while experimental binding energies are more difficult to reproduce. It is found that the CuB center in cytochrome oxidase has a similar effect on the binding of the diatomics as the distal histidine in myoglobin.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Inorganic Biochemistry - Volume 99, Issue 4, April 2005, Pages 949-958
نویسندگان
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