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Enhanced Conformational Space Sampling Improves the Prediction of Chemical Shifts in Proteins
[Image: see text] A biased-potential molecular dynamics simulation method, accelerated molecular dynamics (AMD), was combined with the chemical shift prediction algorithm SHIFTX to calculate (1)H(N), (15)N, (13)Cα, (13)Cβ, and (13)C′ chemical shifts of the ankyrin repeat protein IκBα (residues 67−20...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2010
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2812018/ https://ncbi.nlm.nih.gov/pubmed/20063881 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja9093692 |
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