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Room-temperature dynamic nuclear polarization enhanced NMR spectroscopy of small biological molecules in water

Author

Listed:
  • Danhua Dai

    (Goethe University Frankfurt
    Goethe University Frankfurt)

  • Xianwei Wang

    (East China Normal University
    Zhejiang University of Technology)

  • Yiwei Liu

    (East China Normal University)

  • Xiao-Liang Yang

    (Nanjing University
    Nanjing University)

  • Clemens Glaubitz

    (Goethe University Frankfurt
    Goethe University Frankfurt)

  • Vasyl Denysenkov

    (Goethe University Frankfurt
    Goethe University Frankfurt)

  • Xiao He

    (East China Normal University
    NYU-ECNU Center for Computational Chemistry at NYU Shanghai)

  • Thomas Prisner

    (Goethe University Frankfurt
    Goethe University Frankfurt)

  • Jiafei Mao

    (Goethe University Frankfurt
    Goethe University Frankfurt)

Abstract

Nuclear magnetic resonance (NMR) spectroscopy is a powerful and popular technique for probing the molecular structures, dynamics and chemical properties. However the conventional NMR spectroscopy is bottlenecked by its low sensitivity. Dynamic nuclear polarization (DNP) boosts NMR sensitivity by orders of magnitude and resolves this limitation. In liquid-state this revolutionizing technique has been restricted to a few specific non-biological model molecules in organic solvents. Here we show that the carbon polarization in small biological molecules, including carbohydrates and amino acids, can be enhanced sizably by in situ Overhauser DNP (ODNP) in water at room temperature and at high magnetic field. An observed connection between ODNP 13C enhancement factor and paramagnetic 13C NMR shift has led to the exploration of biologically relevant heterocyclic compound indole. The QM/MM MD simulation underscores the dynamics of intermolecular hydrogen bonds as the driving force for the scalar ODNP in a long-living radical-substrate complex. Our work reconciles results obtained by DNP spectroscopy, paramagnetic NMR and computational chemistry and provides new mechanistic insights into the high-field scalar ODNP.

Suggested Citation

  • Danhua Dai & Xianwei Wang & Yiwei Liu & Xiao-Liang Yang & Clemens Glaubitz & Vasyl Denysenkov & Xiao He & Thomas Prisner & Jiafei Mao, 2021. "Room-temperature dynamic nuclear polarization enhanced NMR spectroscopy of small biological molecules in water," Nature Communications, Nature, vol. 12(1), pages 1-15, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-27067-0
    DOI: 10.1038/s41467-021-27067-0
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    References listed on IDEAS

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    1. Maksim Grechko & Taisuke Hasegawa & Francesco D’Angelo & Hironobu Ito & Dmitry Turchinovich & Yuki Nagata & Mischa Bonn, 2018. "Coupling between intra- and intermolecular motions in liquid water revealed by two-dimensional terahertz-infrared-visible spectroscopy," Nature Communications, Nature, vol. 9(1), pages 1-8, December.
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    Cited by:

    1. George Peat & Patrick J. Boaler & Claire L. Dickson & Guy C. Lloyd-Jones & Dušan Uhrín, 2023. "SHARPER-DOSY: Sensitivity enhanced diffusion-ordered NMR spectroscopy," Nature Communications, Nature, vol. 14(1), pages 1-8, December.

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