Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts

[Image: see text] In this study, a complete exploration of the conformational space of different phase-transfer catalysts by means of computational method benchmarking is presented. For this particular research work, only the most significant and relevant conformational analysis approaches have been...

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Autores principales: Iribarren, Iñigo, Trujillo, Cristina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709918/
https://www.ncbi.nlm.nih.gov/pubmed/36271836
http://dx.doi.org/10.1021/acs.jcim.2c00934
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author Iribarren, Iñigo
Trujillo, Cristina
author_facet Iribarren, Iñigo
Trujillo, Cristina
author_sort Iribarren, Iñigo
collection PubMed
description [Image: see text] In this study, a complete exploration of the conformational space of different phase-transfer catalysts by means of computational method benchmarking is presented. For this particular research work, only the most significant and relevant conformational analysis approaches have been chosen to characterize the main Cinchona alkaloid-based phase-transfer catalysts. This particular guiding study aims to rigorously compare the performance of different conformational methods, determining the strengths of each method and providing recommendations regarding suitable and efficient choices of methods for analysis.
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spelling pubmed-97099182022-12-01 Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts Iribarren, Iñigo Trujillo, Cristina J Chem Inf Model [Image: see text] In this study, a complete exploration of the conformational space of different phase-transfer catalysts by means of computational method benchmarking is presented. For this particular research work, only the most significant and relevant conformational analysis approaches have been chosen to characterize the main Cinchona alkaloid-based phase-transfer catalysts. This particular guiding study aims to rigorously compare the performance of different conformational methods, determining the strengths of each method and providing recommendations regarding suitable and efficient choices of methods for analysis. American Chemical Society 2022-10-22 2022-11-28 /pmc/articles/PMC9709918/ /pubmed/36271836 http://dx.doi.org/10.1021/acs.jcim.2c00934 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 Iribarren, Iñigo
Trujillo, Cristina
Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
title Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
title_full Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
title_fullStr Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
title_full_unstemmed Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
title_short Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts
title_sort efficiency and suitability when exploring the conformational space of phase-transfer catalysts
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709918/
https://www.ncbi.nlm.nih.gov/pubmed/36271836
http://dx.doi.org/10.1021/acs.jcim.2c00934
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