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...

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Detalles Bibliográficos
Autores principales: Lewis-Atwell, Toby, Townsend, Piers A., Grayson, Matthew N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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