ArticlePhysical chemistry chemical physics : PCCP2019
De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization.
Article in Physical chemistry chemical physics : PCCP, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- EPR spectroscopy 80 years after its discovery.Science advances · 2026Review
- Dynamic nuclear polarization and chemically induced hyperpolarization: Progress, mechanisms, and opportunities.Magnetic resonance letters · 2025Review
- Stability of the polarization agent AsymPolPOK in intact and lysed mammalian cells.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2025Article
- Indirect Detection of the Protons in and around Biradicals and their Mechanistic Role in MAS-DNP.The journal of physical chemistry letters · 2025Article
- Stability of the polarization agent AsymPolPOK in intact and lysed mammalian cells.bioRxiv : the preprint server for biology · 2024Article
- Characterization of dielectric properties and their impact on MAS-DNP NMR applications.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2024Article
- Frequency-Chirped Magic Angle Spinning Dynamic Nuclear Polarization Combined with Electron Decoupling.The journal of physical chemistry letters · 2024Article
- Role of Protons in and around Strongly Coupled Nitroxide Biradicals for Cross-Effect Dynamic Nuclear Polarization.The journal of physical chemistry letters · 2024Article
- AsymPol-TEKs as efficient polarizing agents for MAS-DNP in glass matrices of non-aqueous solvents.Physical chemistry chemical physics : PCCP · 2024Article
- Polarizing agents for efficient high field DNP solid-state NMR spectroscopy under magic-angle spinning: from design principles to formulation strategies.Chemical science · 2023Review
- PyrroTriPol: a semi-rigid trityl-nitroxide for high field dynamic nuclear polarization.Chemical science · 2023Article
- Spin Hyperpolarization in Modern Magnetic Resonance.Chemical reviews · 2023Review
- Solid-State NMR Investigations of Extracellular Matrixes and Cell Walls of Algae, Bacteria, Fungi, and Plants.Chemical reviews · 2022Review
- Spinning-Driven Dynamic Nuclear Polarization with Optical Pumping.The journal of physical chemistry. A · 2022Article
- Stability of the nitroxide biradical AMUPol in intact and lysed mammalian cells.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2022Article
- DNPSOUP: A simulation software package for dynamic nuclear polarization.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2022Review
- Numerical recipes for faster MAS-DNP simulations.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2021Article
- TOAC spin-labeled peptides tailored for DNP-NMR studies in lipid membrane environments.Biophysical journal · 2021Article
- The distance between g-tensors of nitroxide biradicals governs MAS-DNP performance: The case of the bTurea family.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2021Article
- Dynamic Nuclear Polarization of Biomembrane Assemblies.Biomolecules · 2020Article
Corrections and comments
- Erratum issuedCorrection:2021
Authors and funding
6 authors.
Funding
Abstract
Magic angle spinning dynamic nuclear polarization (MAS-DNP) has become a key approach to boost the intrinsic low sensitivity of NMR in solids. This method relies on the use of both stable radicals as polarizing agents (PAs) and suitable high frequency microwave irradiation to hyperpolarize nuclei of interest. Relating PA chemical structure to DNP efficiency has been, and is still, a long-standing problem. The complexity of the polarization transfer mechanism has so far limited the impact of analytical derivation. However, recent numerical approaches have profoundly improved the basic understanding of the phenomenon and have now evolved to a point where they can be used to help design new PAs. In this work, the potential of advanced MAS-DNP simulations combined with DFT calculations and high-field EPR to qualitatively and quantitatively predict hyperpolarization efficiency of particular PAs is analyzed. This approach is demonstrated on AMUPol and TEKPol, two widely-used bis-nitroxide PAs. The results notably highlight how the PA structure and EPR characteristics affect the detailed shape of the DNP field profile. We also show that refined simulations of this profile using the orientation dependency of the electron spin-lattice relaxation times can be used to estimate the microwave B1 field experienced by the sample. Finally, we show how modelling the nuclear spin-lattice relaxation times of close and bulk nuclei while accounting for PA concentration allows for a prediction of DNP enhancement factors and hyperpolarization build-up times.
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