Electronic structure of hem complex of hemoglobine with nitride oxide and dynamics of atomic base under physiological temperature

Тип публикации: статья из журнала

Год издания: 2001

Ключевые слова: hem; nitric oxide; electronic structure; quantum-chemical methods; molecular dynamics, Electronic structure, Hem, Molecular dynamics, Nitric oxide, Quantum-chemical methods

Аннотация: The comparative study of atomic and electronic structure of hem complexes of hemoglobine with molecular oxygen and nitric oxide has been performed by semiempirical quantum chemical PM3 method. It has been shown that the length of chemical bonding in oxygen molecule coordinated with hem increases by 0.046 Angstrom and the length of chemical bonding in nitrogen oxide coordinated with hem increases by 0.064 Angstrom in comparison with pure substances. This fact indicates that chemical bonding between nitric oxide and Fe atom of hem is stronger that one with oxygen molecule. Analysis of charge of the molecules indicates that NO bounded with Fe by covalent chemical bonding and oxygen molecule bounded with Fe by weak dipole interaction. Atomic orbitals of ligand atoms in oxygen complex play small part in high occupied (HOMO) and low vacant (LVMO) molecular orbitals in comparison with HOMO and LVMO of complex with NO. In the last one unpaired electron of NO molecule moves from ligand to d-orbitals of Fe atom and creates d(7)-configuration. Molecular dynamics simulation under physiological temperature - (310 K) indicates visible difference in atomic and electronic structure of the complexes in comparison with ones under low (from 77 up to 0 K) temperatures.

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Издание

Журнал: Voprosy Meditsinskoj Khimii

Выпуск журнала: Vol. 47, Is. 3

Номера страниц: 314

ISSN журнала: 00428809

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