Email this article Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P
- Authors: Mitin A.V.1,2,3
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Affiliations:
- Moscow State University
- National Research Center “Kurchatov Institute”
- Moscow Institute of Physics and Technology
- Issue: Vol 57, No 4 (2016)
- Pages: 637-641
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/159852
- DOI: https://doi.org/10.1134/S0022476616040016
- ID: 159852
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Abstract
The atomic structure of the highest molecular orbitals (MO) of small tetra-heme cytochrome (STC) c 1M1P is studied in large-scale ab initio all-electrons Hartree–Fock calculations. It is shown that the highest MOs of STC are mainly formed by atomic orbitals of negatively charged amino acid atoms whose types and corresponding numbers are determined. The results obtained permit the conclusion that these amino acids can be considered as possible active centers in the electron transfer reaction between STC and an external electron acceptor.
About the authors
A. V. Mitin
Moscow State University; National Research Center “Kurchatov Institute”; Moscow Institute of Physics and Technology
Author for correspondence.
Email: mitin@phys.chem.msu.ru
Russian Federation, Moscow; Moscow; Dolgoprudnyi, Moscow Region
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