Predicting chemical shifts with graph neural networks

Inferring molecular structure from Nuclear Magnetic Resonance (NMR) measurements requires an accurate forward model that can predict chemical shifts from 3D structure. Current forward models are limited to specific molecules like proteins and state-of-the-art models are not differentiable. Thus they...

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Detalles Bibliográficos
Autores principales: Yang, Ziyue, Chakraborty, Maghesree, White, Andrew D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8372537/
https://www.ncbi.nlm.nih.gov/pubmed/34476061
http://dx.doi.org/10.1039/d1sc01895g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8372537/
https://www.ncbi.nlm.nih.gov/pubmed/34476061
http://dx.doi.org/10.1039/d1sc01895g

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