Geometry and Bayesian statistics to reconstruct protein radical structures from ENDOR spectroscopy (A01)

• Subject Area: Mathematics
• Term: from 2021 to 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 432680300

We reconstruct 3D structures of protein radicals, by developing new methods of electron-nuclear double resonance (ENDOR) spectroscopy and solving the statistical inverse problem which leads from measured spectra to geometric and electronic structure. This involves devising a realistic error model taking into account, among others, spin dynamics effects and new methods of Bayesian statistics on manifold, e.g, fast Markov-Chain-Monte-Carlo algorithms and conditioning molecular dynamics on observed spectra. As a representative biological system, we study the ribonucleotide reductase (RNR) from E. coli, a prototype of all radical enzymes and fundamental in DNA replication and repair.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1456: Mathematics of Experiment: The challenge of indirect measurements in the natural sciences
• Applicant Institution: Georg-August-Universität Göttingen
• Project Heads: Professorin Dr. Marina Bennati; Professor Dr. Stephan Huckemann