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DFT Calculations of Comparative Energetics and ENDOR/Mössbauer Properties for Two Protonation States of the Iron Dimer Cluster of Ribonucleotide Reductase Intermediate X
Two models (I and II) for the active site structure of class-I ribonucleotide reductase (RNR) intermediate X in subunit R2 have been studied in this paper, using broken-symmetry density functional theory (DFT) incorporated with the conductor like screening (COSMO) solvation model and with the finite...
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| Auteurs principaux: | , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2009
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2746754/ https://ncbi.nlm.nih.gov/pubmed/19623405 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/b903847g |
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