Quantum chemical (13)C(α) chemical shift calculations for protein NMR structure determination, refinement, and validation

A recently determined set of 20 NMR-derived conformations of a 48-residue all-α-helical protein, (PDB ID code 2JVD), is validated here by comparing the observed (13)C(α) chemical shifts with those computed at the density functional level of theory. In addition, a recently introduced physics-based me...

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Autores principales: Vila, Jorge A., Aramini, James M., Rossi, Paolo, Kuzin, Alexandre, Su, Min, Seetharaman, Jayaraman, Xiao, Rong, Tong, Liang, Montelione, Gaetano T., Scheraga, Harold A.
Formato: Artigo
Lenguaje:Inglês
Publicado: National Academy of Sciences 2008
Materias:
Physical Sciences
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC2567219/
https://ncbi.nlm.nih.gov/pubmed/18787110
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0807105105
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