Journal
JOURNAL OF MAGNETIC RESONANCE
Volume 282, Issue -, Pages 154-169Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jmr.2017.07.013
Keywords
Conformational ensemble; pNMR; Hyperfine shifts; Paramagnetic relaxation
Funding
- Fondazione Cassa di Risparmio di Firenze
- MIUR PRIN [2012SK7ASN]
- European Commission project BioMedBridges [284209]
- European Commission project pNMR [317127]
- PhosAgro/UNESCO/IUPAC Green Chemistry for Life award
- INSTRUCT-ERIC
- Landmark ESFRI project
- CERM/CIRMMP Italy centre
- FIRC triennial fellowship Gino Mazzega and Guglielmina Lucatello [17941]
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The effects arising in NMR spectroscopy because of the presence of unpaired electrons, collectively referred to as paramagnetic NMR have attracted increasing attention over the last decades. From the standpoint of the structural and mechanistic biology, paramagnetic NMR provides long range restraints that can be used to assess the accuracy of crystal structures in solution and to improve them by simultaneous refinements through NMR and X-ray data. These restraints also provide information on structure rearrangements and conformational variability in biomolecular systems. Theoretical improvements in quantum chemistry calculations can nowadays allow for accurate calculations of the paramagnetic data from a molecular structural model, thus providing a tool to refine the metal coordination environment by matching the paramagnetic effects observed far away from the metal. Furthermore, the availability of an improved technology (higher fields and faster magic angle spinning) has promoted paramagnetic NMR applications in the fast-growing area of biomolecular solid-state NMR. Major improvements in dynamic nuclear polarization have been recently achieved, especially through the exploitation of the Overhauser effect occurring through the contact-driven relaxation mechanism: the very large enhancement of the C-13 signal observed in a variety of liquid organic compounds at high fields is expected to open up new perspectives for applications of solution NMR. (C) 2017 Elsevier Inc. All rights reserved.
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