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Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin

[Image: see text] Blue copper proteins continue to challenge experiment and theory with their electronic structure and spectroscopic properties that respond sensitively to the coordination environment of the copper ion. In this work, we report state-of-the art electronic structure studies for geomet...

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Publicat a:Inorg Chem
Autors principals: Schulz, Christine E., van Gastel, Maurice, Pantazis, Dimitrios A., Neese, Frank
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2021
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC8154437/
https://ncbi.nlm.nih.gov/pubmed/33939922
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.inorgchem.1c00640
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