noNew numerical and theoretical approaches are developed at ISA to analyze at microscopic level phenomena measured macroscopically (as intermolecular interactions, diffusion, chemical reactions, etc), or to unravel correlations in large analytical data (chemiometrics). The development strategy includes the use of local, dedicated, massively-parallel computing using clusters of CPU’s and state-of-the-art GPU servers.

Axis managers

Pr. Jean-Marc LANCELIN
Dr. 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 […]


Fragment-based screening and NMR for bioactive molecules

Our research spans the field of Chemical Biology, Structural Biology and Drug Discovery and mainly focuses on the development of new molecules to fight cancer, inflammation, as well as infectious diseases through the development of novel antibiotics and antiviral compounds. Our approach is based on the combination of NMR spectroscopy and fragment library screening. We […]


NMR platform