OPTIMAL NMR · Optimal control methods for biological solid state nuclear magnetic resonance
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2015-09-01 → 2017-08-31
- EU contribution
- €171,461
- Participants
- 1
- Scheme
- MSCA-IF-EF-ST
Lines connect the coordinator with its partners.
Results in brief
Optimal control methods for biological solid state nuclear magnetic resonance
Solid state nuclear magnetic resonance (ssNMR) is an experimental method that allows structure elucidation of macromolecules. As part of the structural biology toolbox, its results contribute to our understanding of basics of life and it assists in the search for effective drugs. The project OPTIMAL-NMR aimed at improving quality and sensitivity of ssNMR measurements using advanced experimental methods developed by means of optimal control theory. Such methods have been suggested in the past but have not been used, despite their predicted benefits. The OPTIMAL-NMR project systematically evaluated possible reasons why ssNMR optimal control (OC) experiments performed only poorly compared to idealized numerical simulations. It was found that it is due to temporal variations in the excitation field induced by sample rotation in a spatially inhomogeneous field of the excitation coil. The project concluded with a recipe how to develop robust OC experiments that can compensate for such complications. Using a specific example of ssNMR experiment on protein samples, an improvement over 50% in signal-to-noise ratio compared to conventional methods has been demonstrated. This result leads to an increased accessibility of structural information from the acquired ssNMR spectra and contributes to progress in structural biology.
Data: CORDIS, © European Union
Project objective
This project aims at changing the impact of optimal control methodology on solid state nuclear magnetic resonance (NMR). This way, routine structure determination of biological solids like amyloid fibrils and membrane proteins will be facilitated. Multi-dimensional experiments of these samples often suffer from low resolution and sensitivity. Optimal control theory provides efficient means for automated design of pulse experiments with improved efficiency, lower deposited radiofrequency power, and robustness with respect to experimental imperfections. The methodology has already been successfully applied to liquid state as well as solid state NMR. However, and especially for solids, the optimized pulse sequences are not used within the NMR community, probably due to barriers imposed by individual RF hardware characteristics of the employed probes and consoles. In order to change this we propose, in cooperation with the market leading manufacturer of NMR spectrometers, to study the interplay of the hardware with numerically predicted “optimal” experiments, including relaxation and reformulation of the optimization problem in a new theoretical framework. Such comprehensive optimizations should provide us with easy-to-use building blocks of multidimensional solid state NMR experiments with superior performance, boosting thus the sensitivity and the accessibility of structural information from the acquired spectra. To promote dissemination of the developed protocols a workshop on implementation of optimal control methods in magnetic resonance will be organized. The potential impact of the project is enormous, revolutionizing hardware development with new quality measures that combine its properties with fundamental laws of spin dynamics.
Original text from CORDIS.
Participants
- TECHNISCHE UNIVERSITAET MUENCHEN · MuenchenCoordinatorGermany
Links
Data: CORDIS, © European Union