New 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.
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 […]
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 […]