Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study
Abstract The molybdenum and tungsten active site model complexes, derived from the protein X-ray crystal structure of the first W-containing nitrate reductase isolated from Pyrobaculum aerophilum, were computed for nitrate reduction at the COSMO-B3LYP/SDDp//B3LYP/Lanl2DZ(p) energy level of density f...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BMC
2017-04-01
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| coleção: | Chemistry Central Journal |
| Assuntos: | |
| Acesso em linha: | http://link.springer.com/article/10.1186/s13065-017-0263-7 |
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