The iron-sulfur bond in cytochrome c

Article Abstract:

A density functional investigation was conducted of heme systems on model complexes of the reduced and oxidized cytochrome c prosthetic group to gain a better understanding of the dynamics involved in Fe-S bonding. It also estimated to what degree the protein surroundings influence the electronic structure of the iron complex by including its electric field in the calculations. Experimental methods, findings and conclusions are discussed.

Analysis, Case studies, Cytochrome c, Intermolecular forces, Chemical bonds, Hemoproteins

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g tensor and spin density of the modified tyrosyl radical in galactose oxidase: a density functional study

Article Abstract:

Study was conducted to examine the influence of ortho sulfur substitution in the modified tyrosyl radical in apo-galactose oxidase on the g tensor and the spin-density distribution, by calculations on various model systems using an accurate DFT approach. The influence of hydrogen bonding on g tensors is studied by appropriate model complexes with water.

Science & research, Influence, Hydrogen bonding, Hydrogen bonds, Radicals (Chemistry), Chemical properties, Galactose

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Density functional study of 17O NMR chemical shift and nuclear quadrupole coupling tensors in oxyheme model complexes

Article Abstract:

Research is presented describing the study to oxyheme model complexes to determine nuclear coupling and chemical shift using density functional techniques.

Observations, Density functionals, Density functional theory, Chemical structure

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