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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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
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author Lewis-Atwell, Toby
Townsend, Piers A.
Grayson, Matthew N.
author_facet Lewis-Atwell, Toby
Townsend, Piers A.
Grayson, Matthew N.
author_sort Lewis-Atwell, Toby
collection PubMed
description [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 maximum numbers of possible conformers. Overall, MM3, MMFFs, and OPLS3e had consistently strong performances and are recommended for conformationally searching molecules structurally similar to those in this study.
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spelling pubmed-90871912022-05-10 Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts Lewis-Atwell, Toby Townsend, Piers A. Grayson, Matthew N. J Org Chem [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 maximum numbers of possible conformers. Overall, MM3, MMFFs, and OPLS3e had consistently strong performances and are recommended for conformationally searching molecules structurally similar to those in this study. American Chemical Society 2022-04-27 2022-05-06 /pmc/articles/PMC9087191/ /pubmed/35476461 http://dx.doi.org/10.1021/acs.joc.2c00066 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Lewis-Atwell, Toby
Townsend, Piers A.
Grayson, Matthew N.
Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
title Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
title_full Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
title_fullStr Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
title_full_unstemmed Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
title_short Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
title_sort comparing the performances of force fields in conformational searching of hydrogen-bond-donating catalysts
url 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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