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Converging Nuclear Magnetic Shielding Calculations with Respect to Basis and System Size in Protein Systems

Ab initio chemical shielding calculations greatly facilitate the interpretation of nuclear magnetic resonance (NMR) chemical shifts in biological systems, but the large sizes of these systems requires approximations in the chemical models used to represent them. Achieving good convergence in the pre...

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Detalhes bibliográficos
Publicado no:J Biomol NMR
Main Authors: Hartman, Joshua D., Neubauer, Thomas J., Caulkins, Bethany G., Mueller, Leonard J., Beran, Gregory J. O.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4512207/
https://ncbi.nlm.nih.gov/pubmed/25993979
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10858-015-9947-2
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