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

Published on 17 January 2022
CoMX Members

Permanent staff:

Martin J. Field

CEA Researcher

Yohann Moreau

Université Grenoble Alpes Assistant Professor
Ph.: 04 38 78 29 62

Giulia Veronesi

CNRS Researcher
Ph.: 04 38 78 48 48

Ragnar Björnsson

CEA Researcher
Ph.: 04 38 78 29 63

Temporary and former team members:
Omar El-Dahshan - PhD project 2021-2024
Guanqi Wang - PhD project 2021-2024
• Jérémy Caburet - PhD project 2018-2021

Laboratoire Chimie et Biologie des Métaux
17 avenue des Martyrs
38 054 Grenoble cedex 09

Our group 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.

Metalloenzymes, multiscale modelling, QM/MM, molecular dynamics simulations, bioenergetics, bio-inspired catalysis, interaction nanoparticles/biological systems, method development and software