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
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author Cuadrado, Cristina
Daranas, Antonio Hernández
Sarotti, Ariel M.
author_facet Cuadrado, Cristina
Daranas, Antonio Hernández
Sarotti, Ariel M.
author_sort Cuadrado, Cristina
collection PubMed
description 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 complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost.
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spelling pubmed-96947762022-11-26 May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts Cuadrado, Cristina Daranas, Antonio Hernández Sarotti, Ariel M. Mar Drugs Article 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 complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost. MDPI 2022-11-08 /pmc/articles/PMC9694776/ /pubmed/36355022 http://dx.doi.org/10.3390/md20110699 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Cuadrado, Cristina
Daranas, Antonio Hernández
Sarotti, Ariel M.
May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
title May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
title_full May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
title_fullStr May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
title_full_unstemmed May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
title_short May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
title_sort may the force (field) be with you: on the importance of conformational searches in the prediction of nmr chemical shifts
topic Article
url 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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