Title: Molecular modelling of metallopeptides: strategies and applications
Jean-Didier Maréchal is a computational chemist with expertise in the modelling of systems at the interface between chemistry and biology. For years, he has devoted his work to bioinorganics with contributions in (metallo)drug design, drug metabolism or enzyme design. In the last decade, he has dedicated a major part of his research to investigate the impact of the binding of transition metal to proteins and peptides. His methodologies stand on multi-scale approaches that combine quantum mechanics and molecular mechanics methods as well as the development of software specifically adapted to biometallic interactions like GaudiMM or BioMetAll.