Data processing and analysis present a major challenge for NMR studies of biological macromolecules and complex systems, requiring significant time, effort and expertise. This makes NMR less accessible to biomedical scientists and less widely used than other structural biology tools. However, NMR can often provide information on the chemistry of individual functional groups, site-resolved dynamic information, and structural data on mobile regions and heterogeneous samples that is complementary to data obtained with crystallography or cryoEM.
Recent Publications:
The major aims of TR&D3 are to develop and disseminate tools for the following aspects of data analysis:
Aim 1. Graphical user interfaces (GUIs) and other automation (data processing, peak picking) for accelerating protein NMR studies
Our goal is develop software to automate time-consuming aspects of NMR data analysis and processing, saving time and making NMR more accessible to new users. This will also improve the reproducibility of data analysis.
Aim 2. Advanced hybrid automated resonance assignment system.
Our goal is to improve the efficiency and accuracy of NMR assignments, a critical bottleneck for nearly all NMR studies. Our particular interest is in pushing the limits of size and complexity, ensuring that this process is robust even for challenging systems.
Aim 3. State-of-the-art protein structure determination combining NMR and cryo-EM
With the combined efforts of NMR and cryo-EM , we leverage the strengths of each structural biology method while avoiding many typical pitfalls. Our goal is to make structure determination of challenging systems more efficient and accurate.