May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts

NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of compl...

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Detalles Bibliográficos
Autores principales: Cuadrado, Cristina, Daranas, Antonio Hernández, Sarotti, Ariel M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9694776/
https://www.ncbi.nlm.nih.gov/pubmed/36355022
http://dx.doi.org/10.3390/md20110699

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9694776/
https://www.ncbi.nlm.nih.gov/pubmed/36355022
http://dx.doi.org/10.3390/md20110699

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