Prof. A. Barducci - Molecular modeling of cellular condensates at multiple resolutions

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 intermolecular interactions and structural
ensembles in model protein and protein/RNA condensates. Furthermore, I will
introduce coarse - grained approaches for investigating the thermodynamic
determinants of condensation, including energy - consuming biochemical
reactions that may regulate the phase behaviour beyond the boundaries of
thermodynamic equilibrium.