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Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
[Image: see text] Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies, geometries, low-energy, nonredundant conformers, and the maxim...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9087191/ https://www.ncbi.nlm.nih.gov/pubmed/35476461 http://dx.doi.org/10.1021/acs.joc.2c00066 |