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

<p>Supporting information for Efficiency and suitability when exploring the conformational space of phase transfer catalysts. In this study, a complete exploration of the conformational space within phase transfer catalysts by means of computational methods benchmarking is presented. For this particular research work, only the most applied conformational analysis approaches have been chosen to characterise different Cinchona alkaloid-based phase transfer catalysts. This particular benchmarking study aims to rigorously compare the performance of different conformational methods, determining the strengths of each method and to provide recommendations regarding suitable choices of methods for an analysis. <strong>&nbsp;</strong></p>

ShareScore

36/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship
8
Harmonization
4
Access
16
Reuse readiness
8
Engagement
0

Topics

Dataset details

Repository
zenodo
Published
January 25, 2022
License
cc-by-4.0
DOI
10.5281/zenodo.5906866

Scored with release 0.9.0

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