ArticleThe Journal of organic chemistry2022
Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts.
Article in The Journal of organic chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Integrated network pharmacology, transcriptomics and proteomics unveils the mechanisms of Forsythiae Fructus against acute lung injury.Die Naturwissenschaften · 2026Article
- Identification of novel DNA gyrase B inhibitors inFrontiers in tuberculosis · 2026Article
- Vibrational Spectroscopic and Quantum-Chemical Study of Indole-Ketone Hydrogen-Bonded Complexes.Molecules (Basel, Switzerland) · 2025Article
- COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework.Journal of chemical information and modeling · 2024Article
- Reformulating Reactivity Design for Data-Efficient Machine Learning.ACS catalysis · 2023Article
- CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches.Journal of chemical information and modeling · 2023Article
- Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts.The Journal of organic chemistry · 2022Article
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3 authors.
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Abstract
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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