Artículo
May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
Fecha de publicación:
08/11/2022
Editorial:
Molecular Diversity Preservation International
Revista:
Marine Drugs
ISSN:
1660-3397
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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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Articulos(IQUIR)
Articulos de INST.DE QUIMICA ROSARIO
Articulos de INST.DE QUIMICA ROSARIO
Citación
Cuadrado, Cristina; Hernández Daranas, Antonio; Sarotti, Ariel Marcelo; May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts; Molecular Diversity Preservation International; Marine Drugs; 20; 11; 8-11-2022; 1-12
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