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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Detalles Bibliográficos
Autores principales: Schulz, Christine E., van Gastel, Maurice, Pantazis, Dimitrios A., Neese, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8154437/
https://www.ncbi.nlm.nih.gov/pubmed/33939922
http://dx.doi.org/10.1021/acs.inorgchem.1c00640

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8154437/
https://www.ncbi.nlm.nih.gov/pubmed/33939922
http://dx.doi.org/10.1021/acs.inorgchem.1c00640

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