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dc.contributor.author
Cuadrado, Cristina  
dc.contributor.author
Hernández Daranas, Antonio  
dc.contributor.author
Sarotti, Ariel Marcelo  
dc.date.available
2023-07-13T18:51:07Z  
dc.date.issued
2022-11-08  
dc.identifier.citation
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  
dc.identifier.issn
1660-3397  
dc.identifier.uri
http://hdl.handle.net/11336/203828  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Molecular Diversity Preservation International  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/  
dc.subject
MOLECULAR MECHANICS FORCE FIELD  
dc.subject
NUCLEAR MAGNETIC RESONANCE  
dc.subject
QUANTUM MECHANICAL CALCULATIONS  
dc.subject
STEREOCHEMISTRY  
dc.subject
STRUCTURAL ELUCIDATION  
dc.subject.classification
Química Orgánica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2023-07-10T10:41:11Z  
dc.journal.volume
20  
dc.journal.number
11  
dc.journal.pagination
1-12  
dc.journal.pais
Suiza  
dc.journal.ciudad
Basel  
dc.description.fil
Fil: Cuadrado, Cristina. Consejo Superior de Investigaciones Cientificas. Instituto de Productos Naturales y Agrobiologia.; España  
dc.description.fil
Fil: Hernández Daranas, Antonio. Consejo Superior de Investigaciones Cientificas. Instituto de Productos Naturales y Agrobiologia.; España  
dc.description.fil
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina  
dc.journal.title
Marine Drugs  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/1660-3397/20/11/699  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.3390/md20110699  

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