Artículo

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

Cuadrado, Cristina; Hernández Daranas, Antonio; Sarotti, Ariel MarceloIcon
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.
Palabras clave: MOLECULAR MECHANICS FORCE FIELD , NUCLEAR MAGNETIC RESONANCE , QUANTUM MECHANICAL CALCULATIONS , STEREOCHEMISTRY , STRUCTURAL ELUCIDATION
 
Archivos asociados
Thumbnail
 
Tamaño: 3.270Mb
Formato: PDF
.
Licencia
info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution 2.5 Unported (CC BY 2.5)
Identificadores
URI: http://hdl.handle.net/11336/203828
URL: https://www.mdpi.com/1660-3397/20/11/699
DOI: https://doi.org/10.3390/md20110699
Colecciones
Articulos(IQUIR)
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
Compartir
Altmétricas