Project summary

Together with our international partners, we develop numerical tools based on optimal control theory to design experimental techniques with improved performance for magnetic resonance. We focus on applications to solid-state nuclear magnetic resonance (NMR) of biomolecules such as proteins and amyloids. We work to exploit the emerging expertise and technology of ultrafast magic-angle-spinning (MAS) solid-state NMR spectroscopy at high magnetic fields and to streamline its application for daily structural biology routines in academic and industrial settings.

Optimal control allows one to develop completely new magnetization transfer experiments and strategies that are not achievable by any known pulse sequences. An example is heteronuclear transverse magnetization transfer that yields a sensitivity enhancement factor of 1.4 for every indirectly sampled dimension of multidimensional spectra. [1] This possibility of capturing both components of complex data (real and imaginary components) at the same time has revolutionized the prospects of high-dimensional solid-state NMR, shortening the experimental time of a 5D from months to a couple of days. Such high-dimensional spectra are essential for resolving spectral overlap and for obtaining unambiguous assignments of complex protein systems.

This PhD project will concentrate on further development of numerical methods and their implementation in the SIMPSON software package. [2] New pulse sequences for tailored magnetization transfers for ultrafast MAS proton detected high-dimensional spectroscopy will be developed. The project will be conducted in close collaboration with the Technical University of Munich (bio-solid-state NMR) and Aarhus University (SIMPSON), which are both equipped with the latest instrumentation necessary for experimental verification.

The ideal candidate should have programming and mathematical skills and basic knowledge of solid-state NMR. 

1. Blahut, J., Brandl, M. J., Pradhan, T., Reif, B., & Tošner, Z. (2022). Sensitivity-Enhanced Multidimensional Solid-State NMR Spectroscopy by Optimal-Control-Based Transverse Mixing Sequences. Journal of the American Chemical Society, 144(38), 17336–17340.

2. Tošner, Z., Andersen, R., Stevenss, B., Eden, M., Nielsen, N. C., & Vosegaard, T. (2014). Computer-intensive simulation of solid-state NMR experiments using SIMPSON. Journal of Magnetic Resonance, 246, 79–93.

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