Community Research and Development Information Service - CORDIS

Final Report Summary - PNMR (Pushing the Envelope of Nuclear Magnetic Resonance Spectroscopy for Paramagnetic Systems. A Combined Experimental and Theoretical Approach)

PNMR IS A NETWORK combining 9 academic research groups and 4 collaborating industrial companies funded to train the next generation of PhD students and post-doctoral researchers, in developing and applying novel experimental and theoretical methods in the NMR spectroscopy of systems containing paramagnetic metals. The goal of the network was to bring together leading theory groups and key leading experimental NMR groups in Europe so to yield the full potential of the recent developments in both areas by cross-fertilizing pNMR studies in different disciplines, and to extend the fields of application, both through the exploration of the role of metal centres in key areas of science (e.g., in bio-inorganic chemistry, catalysis and magnetic materials), and through the development of new efficient strategies for paramagnetic labelling of diamagnetic molecules.
The assembled team, with researchers distributed throughout the EU, investigated a variety of important problems in chemistry and biology including catalysts, battery materials, metalloproteins and large protein-protein assemblies. The researchers have been trained to attack key problems that prevent the widespread usage of NMR spectroscopy as applied to paramagnetic materials, and to develop new methods to improve significantly the structural and electronic information that can be obtained from these systems.
The work plan was articulated along a series of concerted research themes organised in three work packages (WP 1-3) based on but also going beyond the recent advances in pNMR, many of which having originated from members of this very network:

WP1 – EXPERIMENTS FOR THEORY: developing experimental approaches for obtaining NMR spectra from challenging paramagnetic molecules and materials.
Our work concentrated on the development of:
i) new and sensitive NMR approaches to detect spins close to metal centres;
ii) new approaches to measure paramagnetic effects quantitatively, and new models for studying structure and dynamics from paramagnetic data;
iii) new radio-frequency (rf) schemes and hardware for quantifying paramagnetic effects in solids;
iv) new rigid tags which introduce paramagnetic ions into diamagnetic proteins to assist in the assignment and structural calculation procedures.

WP2 – THEORY FOR EXPERIMENTS: extending the fundamental theoretical understanding of pNMR parameters, and facilitating their quantum-chemical implementations in first-principles software
Progress has been achieved through:
i) the elaboration of a new pNMR shift formalism, and its transformation into a model framework usable for spectra interpretation, and incorporation of low-lying excited states;
ii) the implementation and validation of a fully relativistic four-component approach for pNMR chemical shifts (the case of the lanthanides);
iii) theory and modelling of spin relaxation.

WP3 – PARAMAGNETIC NMR FOR CHEMISTRY, MATERIALS AND LIFE SCIENCES: attacking relevant chemical and biological problems, with novel techniques to determine the structure (e.g., of insoluble proteins and disordered battery electrode materials), dynamics and reactivity around metal centres, and exploring interactions between, e.g., biomolecules, catalytic centres and supports.
Training-through-research has capitalised on the progress of WP1 and 2 and has allowed the study of:
i) the reactivity of metal centres at the core of large metalloenzymes;
ii) protein-ligand and protein-protein interactions as determined via paramagnetic effects;
iii) protein motions determined through paramagnetic effects;
iv) new routes to extend implementations of pNMR shifts for solids and surfaces via full periodic solid-state calculations on surfaces and dense paramagnetic solids: a window on heterogeneous catalysis and new avenues for materials science.
The investigations yielded a number of breakthrough results on academic and industrial targets such as: a) large metalloenzymes, either in solution or embedded in membranes; b) oxidation and polymerization catalysts based on paramagnetic metal centres supported on large surface area materials, which are all at the heart of several catalytic processes of relevance for industry, energy and environment; c) inorganic materials for batteries, especially novel cathode materials and lumiscent nano-objects; d) drug targets, where paramagnetic tags offer an exciting tool to screen a large number of hits, and constitute a fast and cheap alternative to X-ray diffraction to determine the structures of protein targets bound to drug candidate molecules.
Integral to the research-based training programme were a series of workshops, practical training courses, international conferences, and outreach actions, located at the different sites. These permitted to i) train the young researchers of the network in the basics of pNMR and ii) disseminate the results of the network to the larger NMR community and to the general public. Overall, these actions have not only spread the essential know-how between academic groups but also extended it to those segments of industry that either supply NMR spectroscopy equipment or use pNMR, e.g., in the pharmaceutical industry.

A formatted .pdf version of the summary, including scientific highlights and figures, is available as an attached file in this submission.

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Life Sciences
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