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Differential Sensing of Protein Influences by NO and CO Vibrations in Heme Adducts

โœ Scribed by Ibrahim, Mohammed; Xu, Changliang; Spiro, Thomas G.


Book ID
126877017
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
374 KB
Volume
128
Category
Article
ISSN
0002-7863

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Steric contributions to CO binding in he
โœ Pawel M. Kozlowski; Kathleen M. Vogel; Marek Z. Zgierski; Thomas G. Spiro ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 202 KB

Non-local Density Functional Theory (DFT) is applied to the calculation of geometry and vibrational frequencies of Fe^II^ (porphine)(imidazole)(CO), a model for CO adducts of heme proteins. Bond distances and angles are in agreement with crystallographic data, and frequencies are correctly calculate