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B02 - Ensemble inference – new sampling algorithms and applications in structural biology

PIs: Prof. Dr. Bert L. de Groot; Prof. Dr. Michael Habeck; Prof. Dr. Daniel Rudolf

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.

PhD students:
Julian Hofstadler
Mareike Hasenpflug

Benjamin Eltzner, Dr.

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