Recent  

We used NMR to sequentially assign the side chain resonances of the cytosolic domain of glycoprotein n of the Crimean-Congo hemorrhagic fever virus. The combination of cell-free protein synthesis with high-field NMR and artificial intelligence approaches made this possible in a time- and effort-efficient manner. Our results will be harnessed to study the membrane-bound form of the domain and its interactions with virulence factors, which will ultimately help to understand their role in disease.

Scalar couplings give rise to peak splitting in nuclear magnetic resonance (NMR) spectra. Couplings between atoms that span a rotatable bond report on the rotation angle of the bond. Here we describe a new computational method that can be used to analyze complex patterns of peak splitting. In addition to showing new ways of visualizing and analyzing the underlying data, we uncover how isolated parts of proteins behave differently than when they are embedded in a folded protein.

In our study, we correlate the first and the second harmonic detection modes of continuous wave electron paramagnetic resonance to identify metallic lithium traces present on the graphite anode after multi electrochemical cycles. Such metallic complexes are a source of limitations which reduces battery life and lead to serious safety issues. To improve their detection, we propose to record simultaneously the first and the second harmonic EPR spectrum.

To characterize the amplitude of dynamic processes in molecules, anisotropic parameters can be measured using solid-state NMR. However, it is not clear motions on which time scales lead to such a scaling of the anisotropic interactions. Using numerical simulations in small spin systems we could show that mostly the magnitude of the anisotropic interaction determines the range of time scales detected by the scaled anisotropic interaction and experimental parameters play a very minor role.

Drug discovery requires the testing of a large number of samples to identify molecules with a potential therapeutic potential. The recent development of methods to perform such tests within seconds using sample illumination in a magnetic field could increase the throughput of such studies. We present a setup that integrates light into fully automated and commercially available instrumentation. This platform upgrade can increase the drug discovery throughput by a factor of 20 to 50-fold.

We have written a programming library for biological NMR, a commonly used research method. Its use simplifies (makes it faster and less error-prone) development of new research methods. We demonstrate that it allows for consolidating several experimental methods into one file without adding complexity. We hope that it will be of use for other groups developing NMR experiments.