Theoretical density functional theory st
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Dorota Rutkowska-Zbik; Malgorzata Witko; Grazyna Stochel
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Article
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2007
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John Wiley and Sons
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English
⚖ 202 KB
## Abstract We present __ab‐initio__ density functional theory studies on the interactions of small biologically active molecules, namely NO, CO, O~2~, H~2~O, and NO with the full‐size heme group. Our results show that the small molecule–iron bond is the strongest in carbonyl and the weakest in nit