Examinando por Autor "Cuadrado, Cristina"

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    May the force (field) be with you: on the importance of conformational searches in the prediction of NMR chemical shifts
    (MDPI, 2022-11-08) Cuadrado, Cristina; Hernández Daranas, Antonio; Sarotti, Ariel Marcelo; https://orcid.org/0000-0001-9282-1575
    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.