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Computational chemistry, Modelling, and X-rays team (CoMX)

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Published on 16 December 2025
Team responsible


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Dr Giulia Veronesi

CNRS researcher
Phone number: +33 (0)4 38 78 48 48

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Presentation
Our team brings together experts in computational and quantum chemistry methods (DFT, WFT, QM/MM), classical simulation (MD, Docking), and synchrotron X-ray techniques (XAS, XRF).

We make use of these methods to investigate the structure and reactivity of metalloenzymes, metal complexes, and metallic nanoparticles. We are involved in several collaborations with experimental chemists and biologists of the LCBM, as well as with local and international partners.

 Research topics​ (link to the dedicated page) 

  • Multiscale modelling of redox chemistry in solution
  • Understanding biological nitrogen reduction by nitrogenases
  • Fate of metallic nanoparticles in cells and tissues​
  • QM/MM methods and applications 


 Software development (link to the dedicated page)
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Keywords

Metalloenzymes, multiscale modelling, QM/MM, molecular dynamics simulations, bioenergetics, bio-inspired catalysis, nano-bio interface, method development and software.