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-<i>J</i>-DP4, which provides a remarkable increase in the confid...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-11-01
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| Series: | Marine Drugs |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1660-3397/20/11/699 |
| _version_ | 1797467500859883520 |
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| author | Cristina Cuadrado Antonio Hernández Daranas Ariel M. Sarotti |
| author_facet | Cristina Cuadrado Antonio Hernández Daranas Ariel M. Sarotti |
| author_sort | Cristina Cuadrado |
| collection | DOAJ |
| 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-<i>J</i>-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. |
| first_indexed | 2024-03-09T18:53:33Z |
| format | Article |
| id | doaj.art-2c3e3b8a0b75435ab4600b63677bf7e6 |
| institution | Directory Open Access Journal |
| issn | 1660-3397 |
| language | English |
| last_indexed | 2024-03-09T18:53:33Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Marine Drugs |
| spelling | doaj.art-2c3e3b8a0b75435ab4600b63677bf7e62023-11-24T05:34:38ZengMDPI AGMarine Drugs1660-33972022-11-01201169910.3390/md20110699May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical ShiftsCristina Cuadrado0Antonio Hernández Daranas1Ariel M. Sarotti2Instituto de Productos Naturales y Agrobiología, Consejo Superior de Investigaciones Científicas (IPNA-CSIC), 38206 La Laguna, Tenerife, SpainInstituto de Productos Naturales y Agrobiología, Consejo Superior de Investigaciones Científicas (IPNA-CSIC), 38206 La Laguna, Tenerife, SpainInstituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario 2000, ArgentinaNMR 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-<i>J</i>-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.https://www.mdpi.com/1660-3397/20/11/699structural elucidationstereochemistrynuclear magnetic resonancequantum mechanical calculationsmolecular mechanics force field |
| spellingShingle | Cristina Cuadrado Antonio Hernández Daranas Ariel M. Sarotti May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts Marine Drugs structural elucidation stereochemistry nuclear magnetic resonance quantum mechanical calculations molecular mechanics force field |
| 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 | structural elucidation stereochemistry nuclear magnetic resonance quantum mechanical calculations molecular mechanics force field |
| url | https://www.mdpi.com/1660-3397/20/11/699 |
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