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Are accurate computations of the (13)C′ shielding feasible at the DFT level of theory?
The goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the (13)C′ shielding, namely, the conformation of the residue itself and the next nearest-neighbor effects. Second, to determine whether calculation of the (13)...
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| Autores principales: | , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2013
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3902030/ https://ncbi.nlm.nih.gov/pubmed/24403017 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23499 |
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