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UMR 5182

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Structural biology

The Theoretical Chemistry axis investigates several phenomena occuring in biomolecules (DNA, proteins,...) with a particular emphasis on: 

  • DNA damage and repair: The group has developed an expertise in the investigation of DNA (photo)lesions, to unravel their induction and structural outcome. We are able to propose structures for rare but highly mutagenic DNA lesions, tracing back the loss og B-helicity and Watson-Crick pairing for which no NMR or X-ray are available. Our modeling allos to interpreate repair data. 
  • Allostery: We  investigate the effect of binding at one site to another distant one, owing to all-atom molecular dynamics which we recently combine to graph theory and machine-learning approaches. 
  • Interaction of small binders to induce protein crystallization:  Protein-protein interfaces are probed by DFT/MD approaches to understand the action of small molecules that tune the crystal packing. The computational approach provides structures for a cross-talk with paramagnetic NMR data. 
  • Photoreceptors. The group uses sophisticated schemes to monitor and undertand radiative into kinetic energy interconversion (e.g., photoisomerization), photophysical processes and transient spectroscopies for biological photoreceptors (retinal proteins, fluorescent proteins, etc). 
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