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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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Detalles Bibliográficos
Autores principales:	Markwick, Phineus R. L., Cervantes, Carla F., Abel, Barrett L., Komives, Elizabeth A., Blackledge, Martin, McCammon, J. Andrew
Formato:	Texto
Lenguaje:	English
Publicado:	American Chemical Society 2010
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2812018/ https://www.ncbi.nlm.nih.gov/pubmed/20063881 http://dx.doi.org/10.1021/ja9093692

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