The ATHEXIM axis brings together a wide range of expertise in NMR, biochemistry, biophysics, theoretical chemistry and chemometrics to develop new theoretical and experimental approaches on molecular interactions and their dynamics. Based on these strong expertise and using analytical means (NMR, SANS, SAXS, visible UV …) as well as molecular modelisation and simulation methods and state-of-the-art computing facilities (DFT, post-HF, QSARS, QSPRs, GPU, CPU clusters), the ATHEXIM teams take up both the challenge of the structural characterization of short-lived species and fast-dynamics species and the determination of the influence of molecular fragments interactions on macroscopic properties.

Athexim research mainly has applications in Health: drug design, inhibitors identification, antimicrobial resistance, infectious diseases…

Axis animator

Olivier WALKER


Biomolecular Interactions

The molecular interaction group investigates all kind of molecules in solution and more particularly focuses on the interaction of biomolecules as well as polymer NMR characterization. In particular, we are interested in combining experimental data with molecular dynamics through the use of GPU technology to assay the thermodynamical parameters describing molecular interactions. We focus on […]


Biophysics of complex systems

Research of the Biophysics of complex systems group is currently dealing with the structural and dynamical study of biological systems by Nuclear Magnetic Resonance (NMR) and more particularly complex biomolecular assemblies. We are developing methodological tools to address biological questions, mainly centered on endocytosis. We also combine NMR with high performance computing based on the […]


Chemometrics and Theoretical Chemistry

The research activities of the group are mainly based on chemometrics and/or computational chemistry methods. This implies the use of a large number of modeling tools : theoretical physics calculations, multivariate statistical analyses and Design of Experiments (DOE). Specific algorithms are built to answer targeted problems. We also developed customized liquid or solid formulations (with […]