Modeling of Biological Systems
Fabien Cailliez (Associate Professor), Isabelle Demachy (Professor), Aurélien de la Lande (Senior Researcher)
Over the years, the ThéoSim group has developed expertise in modeling biological processes involving changes in electronic structures (fluorescence, electronic transfers). To better understand how biomolecules optimize these fundamental physicochemical processes for their functions, we use multi-scale simulations combining molecular dynamics with force fields and QM/MM approaches. Some tools are developed within the team [de la Lande2019], or in collaboration with external experts. Most of our activities are conducted in collaboration with experimental groups.
Our main research topics include: