Atomic structure of the highest molecular orbitals of small tetra-heme cytochrome c 1M1P
| Autor: | Alexander V. Mitin |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
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 |
| Zdroj: | Journal of Structural Chemistry. 57:637-641 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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