A DFT study on the relative affinity for
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Jean-Didier Maréchal; Feliu Maseras; Agustí Lledós; Liliane Mouawad; David Perah
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Article
📅
2006
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John Wiley and Sons
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English
⚖ 210 KB
## Abstract DFT calculations are carried out on computational models of the active center of the α and β subunits of hemoglobin in both its oxygenated (R) and deoxygenated (T) states. The computational models are defined by the full heme group, including all porphyrin substituents, and the four ami