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Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P

Authors :
Alexander V. Mitin
Source :
Journal of Structural Chemistry. 57:637-641
Publication Year :
2016
Publisher :
Pleiades Publishing Ltd, 2016.

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.

Details

ISSN :
15738779 and 00224766
Volume :
57
Database :
OpenAIRE
Journal :
Journal of Structural Chemistry
Accession number :
edsair.doi...........1ed35a8b8413592671db14aed26fe6a2
Full Text :
https://doi.org/10.1134/s0022476616040016