NMR-Based Configurational Assignments of Natural Products: Gibbs Sampling and Bayesian Inference Using Floating Chirality Distance Geometry Calculations

Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly evolve structures from NMR data such as NOE-derived intramolecular distances or anisotropic residual dipolar couplings (RDCs). In contrast to evaluating pre-calculated structures against NMR restraints, multip...

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Detalles Bibliográficos
Autores principales: Immel, Stefan, Köck, Matthias, Reggelin, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8781118/
https://www.ncbi.nlm.nih.gov/pubmed/35049868
http://dx.doi.org/10.3390/md20010014

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8781118/
https://www.ncbi.nlm.nih.gov/pubmed/35049868
http://dx.doi.org/10.3390/md20010014

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