کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9667493 | 863757 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational approach to study electron-transfer proteins: Azurin for bio-molecular devices
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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 outline an efficient approach, based on the interplay between ab-initio methods and continuum modeling, to the study of Azurin. We focus our investigation on issues relevant for the exploitation of Azurin in bio-molecular electronics. (i) The attachment of the macromolecule to a metal surface, through a cysteine residue present on its periphery, is tackled by means of atomistic DFT calculations. The electronic properties of the hybrid cysteine/gold interface reveal chemical bonding. (ii) Electron transfer through the redox-active Cu site is investigated by both atomistic and atomistic/continuum calculations. The atomistic treatment unravels the electronic properties at the active site in the two switchable oxidation states, and gives the electronic couplings for the electron transfer rate. The atomistic/continuum treatment enables the computation of the reorganization energy in different environments, i.e. the effects of the nuclear degrees of freedom in electron transfer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 169, Issues 1â3, 1 July 2005, Pages 9-13
Journal: Computer Physics Communications - Volume 169, Issues 1â3, 1 July 2005, Pages 9-13
نویسندگان
Rosa Di Felice, Stefano Corni,