MUTUAL POLARIZATION OF AMINO ACIDS IN SMALL TETRA-HEME CYTOCHROME с 1M1P
A. V. Mitin1,2,3
1Moscow State University, Moscow, Russia
2Joint Institute of High Temperatures, Russian Academy of Sciences, Moscow, Russia
3Moscow Institute of Physics and Technology, Moscow oblast, Dolgoprydny, Russia
Keywords: неэмпирический расчет, приближение ЛКАО, метод Хартри-Фока, молекулярные орбитали, анализ заселенности, ab initio calculation, LCAO approximation, Hartree-Fock method, molecular orbitals, population analysis
Abstract
Molecular orbital populations of an ab initio wave function of the tetra-heme cytochrome с 1M1P are analyzed to show mutual polarization of amino acids, as predicted by the effect of the mutual polarization of amino acids in biomolecules, which has previously been described by the author.
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