ArticleJournal of the American Chemical Society2018
Computationally Assisted Design of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR: The AsymPol Family.
Article in Journal of the American Chemical Society, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 69 papers.
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Who cites it
69 citing papers in PubMed.
- High-frequency dynamic nuclear polarization in rotating solids.Science advances · 2026Review
- Tetra-substituted BDPA radicalsChemical communications (Cambridge, England) · 2026Article
- Bimodal Cholesterol for Correlative In-Cell DNP Solid-State NMR and Confocal Microscopy of the Plasma Membrane.Journal of the American Chemical Society · 2026Article
- Precursor-Dependent Routing of Aromatic Amino Acids Determines Lignin Structure in Grasses by Sensitivity-Enhanced Solid-State NMR.Journal of the American Chemical Society · 2026Article
- Targeted NMR signal enhancement of RNA by site-directed bis-nitroxide labeling.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Targeting Cellular Lipid Rafts for Dynamic Nuclear Polarization Nuclear Magnetic Resonance.Chembiochem : a European journal of chemical biology · 2026Article
- Precursor-Dependent Routing of Aromatic Amino Acids Determines Lignin Structure in Grasses by Sensitivity-Enhanced Solid-State NMR.bioRxiv : the preprint server for biology · 2026Article
- DNP-Enhanced Magic Angle Spinning Solid-State NMR Spectroscopy to Determine RNA-Ligand Interactions.Journal of the American Chemical Society · 2026Article
- Artifact-free ultralow-temperature DNP-enhanced NMR of molecular assemblies at natural isotopic abundance.Science advances · 2025Article
- Isotropic Hyperfine Interactions Drive Cross-Effect Dynamic Nuclear Polarization.The journal of physical chemistry letters · 2025Article
- Polymorphic α-Glucans as Structural Scaffolds in Cryptococcus Cell Walls for Chitin, Capsule, and Melanin: Insights FromAngewandte Chemie (International ed. in English) · 2025Article
- Dynamic nuclear polarization and chemically induced hyperpolarization: Progress, mechanisms, and opportunities.Magnetic resonance letters · 2025Review
- Systematic Evaluation of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR.Angewandte Chemie (International ed. in English) · 2025Article
- Distinct echinocandin responses of Candida albicans and Candida auris cell walls revealed by solid-state NMR.Nature communications · 2025Article
- Stability of the polarization agent AsymPolPOK in intact and lysed mammalian cells.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2025Article
- Structural convergence and membrane interactions of AβCommunications chemistry · 2025Article
- Solid-state NMR at natural isotopic abundance for bioenergy applications.Biotechnology for biofuels and bioproducts · 2025Review
- Ultrasensitive Characterization of Native Bacterial Biofilms via Dynamic Nuclear Polarization-Enhanced Solid-State NMR.Angewandte Chemie (International ed. in English) · 2025Article
- Indirect Detection of the Protons in and around Biradicals and their Mechanistic Role in MAS-DNP.The journal of physical chemistry letters · 2025Article
- Temperature-induced mobility in octacalcium phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography.Faraday discussions · 2025Article
9 more citing papers are in PubMed but not listed here.
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Abstract
We introduce a new family of highly efficient polarizing agents for dynamic nuclear polarization (DNP)-enhanced nuclear magnetic resonance (NMR) applications, composed of asymmetric bis-nitroxides, in which a piperidine-based radical and a pyrrolinoxyl or a proxyl radical are linked together. The design of the AsymPol family was guided by the use of advanced simulations that allow computation of the impact of the radical structure on DNP efficiency. These simulations suggested the use of a relatively short linker with the intention to generate a sizable intramolecular electron dipolar coupling/ J-exchange interaction, while avoiding parallel nitroxide orientations. The characteristics of AsymPol were further tuned, for instance with the addition of a conjugated carbon-carbon double bond in the 5-membered ring to improve the rigidity and provide a favorable relative orientation, the replacement of methyls by spirocyclohexanolyl groups to slow the electron spin relaxation, and the introduction of phosphate groups to yield highly water-soluble dopants. An in-depth experimental and theoretical study for two members of the family, AsymPol and AsymPolPOK, is presented here. We report substantial sensitivity gains at both 9.4 and 18.8 T. The robust efficiency of this new family is further demonstrated through high-resolution surface characterization of an important industrial catalyst using fast sample spinning at 18.8 T. This work highlights a new direction for polarizing agent design and the critical importance of computations in this process.
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