Alessandro BARDUCCI – Multiscale molecular modeling of cellular condensates

Centre de Biochimie Structurale (Montpellier)

Membraneless organelles are dynamical biomolecular assemblies formed via phase separation of proteins and nucleic acids. These cellular condensates are currently thought to play a major role in organizing the cellular environment and characterizing their structural and functional properties has paramount importance to improve our understanding of cell functioning. In this challenge, adequate theoretical and computational approaches are needed to complement in vitro and in vivo experiments. In our group we develop and apply multi-scale simulation strategies for dissecting the driving forces of condensate assembly and for accessing their structural and dynamical details, which are elusive to most experimental techniques. Here, I will present some recent applications of atomistic simulations to probe the molecular interactions responsible for the assembly of protein and protein/RNA condensates. Furthermore, I will introduce and discuss coarse-grained modeling approaches for investigating how active, energy-consuming processes, such as phosphorylation cycles, may regulate the phase behaviour beyond the boundaries of thermodynamic equilibrium.