ATOMIC STRUCTURE OF THE HIGHER MOLECULAR ORBITALS OF SMALL TETRA-HEME CYTOCHROME WITH 1M1P
A.V. Mitin1,2,3
1Moscow State University, Moscow, Russia
2National Research Center "Kurchatov Institute", Moscow, Russia
3Moscow Physical Technical Institute, Dolgoprudnyi, Moscow region, Russia
Keywords: неэмпирический расчет, приближение ЛКАО, метод Хартри-Фока, молекулярные орбитали, анализ заселенности, non-empirical calculation, LCAO approximation, Hartree-Fock method, molecular orbitals, population analysis
Abstract
The atomic structure of the higher molecular orbitals (MO) of small tetra-heme cytochrome (STC) with 1M1P is studied in large non-empirical calculations performed by the Hartree-Fock method with taking into account all electrons. It is shown that the higher MO of STC are mainly formed by atomic orbitals of negatively charged amino acid atoms. The corresponding amino acids and their numbers are determined. The conclusion is drawn that these amino acids can be considered as possible active centers in the electron transfer reaction from STC to the external electron acceptor.
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