Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals

[Image: see text] A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal–ligand NBOs, allowing the major...

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Detalles Bibliográficos
Autores principales: Hansen, D. Flemming, Westler, William M., Kunze, Micha B. A., Markley, John L., Weinhold, Frank, Led, Jens J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3303200/
https://www.ncbi.nlm.nih.gov/pubmed/22329704
http://dx.doi.org/10.1021/ja209348p

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3303200/
https://www.ncbi.nlm.nih.gov/pubmed/22329704
http://dx.doi.org/10.1021/ja209348p

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