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Quantum Chemical Modelling of the Oxidation of Myoglobin

Ilkowska E., Witko M., Tokarz-Sobieraj R., Stochel G.

Polish Journal of Chemistry

2004

Vol. 78 / nr 10

1907-1924

The electronic structure (charge distribution, bond indices) and the geometry (bond distances and angles) of the deoxyheme and the oxyheme with coordinated proximal histidine in their reduced and oxidized form were determined by the INDO method. The effect of the distal histidine (in the case of the oxyheme) and a water molecule (in the case of the metheme) on the geometry, charge distribution and stability of the systems was investigated. The method was adopted to model the oxidation of myoglobin in biological systems. The results revealed that both deoxy- and oxymyoglobin could spontaneously undergo one-electron oxidation. The mechanistic considerations based on the charge distribution and energetic effects led to the conclusion, that in oxymyoglobin's case the electron transfer are followed by dissociation of a dioxygen molecule and addition of a water molecule, where both processes proceed in parallel.

AM1 and ZINDO study of nenzonaphthyrldines and their N-oxides

Peszke J., Śliwa W.

Prace Naukowe. Chemia / Wyższa Szkoła Pedagogiczna w Częstochowie

1999

Vol. 4

145--158

For three isomeric benzonaphthyridines and six benzonaphthyridine N-oxides the UV spectral data have been calculated by AM1 and ZINDO/S methods. Correlations of calculated and experimental wavenumber values of considered compounds show good compatibility. The results obtained by both methods have been compared.

Dla trzech izomerycznych benzonaftyrydyn i sześciu N-tlenków benzonaftyrydyn obliczono wartości dotyczące widm UV za pomocą metod AM1 i ZINDO/S. Korelacje obliczonych i doświadczalnych wartości liczb falowych rozważanych związków wykazują dobrą zgodność. Porównano wyniki uzyskane przy zastosowaniu obydwu metod.