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

Danhua Dai, Xianwei Wang, Yiwei Liu, Xiao-Liang Yang, Clemens Glaubitz, Vasyl Denysenkov, Xiao He (), Thomas Prisner and Jiafei Mao ()
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Danhua Dai: Goethe University Frankfurt
Xianwei Wang: East China Normal University
Yiwei Liu: East China Normal University
Xiao-Liang Yang: Nanjing University
Clemens Glaubitz: Goethe University Frankfurt
Vasyl Denysenkov: Goethe University Frankfurt
Xiao He: East China Normal University
Thomas Prisner: Goethe University Frankfurt
Jiafei Mao: Goethe University Frankfurt

Nature Communications, 2021, vol. 12, issue 1, 1-15

Abstract: 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.

Date: 2021
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DOI: 10.1038/s41467-021-27067-0

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