"Molecular modeling of cellular condensates at multiple resolutions".

The NUMEV Seminars are open to a wide audience of students and researchers from all disciplines, who wish to find out more about the current research areas of the NUMEV-MIPS (Mathematics, Informatics, Physics and Systems) community, or about opportunities to develop their skills and know-how.

"Molecular modeling of cellular condensates at multiple resolutions".

Alessandro Barducci, Centre de Biologie Structurale, Université de Montpellier / CNRS / INSERM.

Membraneless organelles are dynamic biomolecular assemblies formed by the phase separation of proteins and nucleic acids. These cellular condensates are currently thought to play a major role in the organization of the cellular environment, and characterizing their structural and functional properties is of paramount importance in improving our understanding of cell function. To meet this challenge, appropriate theoretical and computational approaches are needed to complement in vitro and in vivo experiments. In our group, we develop and apply multiscale simulation strategies to dissect the driving forces of condensate assembly and to access their structural and dynamic details, which escape most experimental techniques. Here, I will present some recent applications of atomistic simulations to study intermolecular interactions and structural ensembles in model protein and protein/RNA condensates. In addition, I will present coarse-grained approaches to study the thermodynamic determinants of condensation, including energy-consuming biochemical reactions that can regulate phase behavior beyond the limits of thermodynamic equilibrium.

"Molecular modeling of cellular condensates at multiple resolutions".

Alessandro Barducci, Centre de Biologie Structurale, University of Montpellier / CNRS / INSERM.

Abstract

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.