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Using quantum chemistry to estimate chemical shifts in biomolecules
An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Sample results for ubiquitin, and an RNA hairpin and helix are presented, and used to recent directions in quantum calculations. Trends in ch...
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| Publicat a: | Biophys Chem |
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| Autor principal: | |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2020
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7686263/ https://ncbi.nlm.nih.gov/pubmed/33035752 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpc.2020.106476 |
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