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Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P
- 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.
- Subjects :
- inorganic chemicals
Quantitative Biology::Biomolecules
010304 chemical physics
Chemistry
Molecular orbital diagram
Molecular orbital theory
Localized molecular orbitals
010402 general chemistry
Quantitative Biology::Genomics
01 natural sciences
Slater-type orbital
0104 chemical sciences
Inorganic Chemistry
Crystallography
Computational chemistry
Linear combination of atomic orbitals
0103 physical sciences
Physics::Atomic and Molecular Clusters
Materials Chemistry
Molecular orbital
Physics::Atomic Physics
Complete active space
Physical and Theoretical Chemistry
Natural bond orbital
Subjects
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