ArticleJournal of chemical information and modeling2022
Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts.
Article in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry.Journal of chemical information and modeling · 2026Article
- Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach.Journal of applied crystallography · 2025Article
- Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set.Journal of chemical theory and computation · 2024Article
- Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States.The journal of physical chemistry letters · 2024Article
- Bicarbonate-binding catalysis for the enantioselective desymmetrization of keto sulfonium salts.Nature communications · 2024Article
- Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis-Challenges and Opportunities.Molecules (Basel, Switzerland) · 2023Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.