Catalysis

Efficiency and suitability when exploring the conformational space of phase transfer catalysts

Authors

Abstract

In this study, a complete exploration of the conformational space of phase transfer catalysts by means of computational methods benchmarking is presented. For this particular research work, only the most significant and relevant conformational analysis approaches have been chosen to characterise 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.

Version notes

Addition of the new ESI and the new Data and Software availability section. Grammar and spelling corrections.

Content

Thumbnail image of Conformational_Analysis_JCIM_final.pdf

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Supporting Information
Supporting information in Zenodo