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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |