“Molecular modeling of cellular condensates at multiple resolutions”

NUMEV seminars are open to a wide audience of students and researchers from all disciplines who wish to learn more about the current research areas of the NUMEV-MIPS community (Mathematics, Computer Science, Physics, and Systems) or about opportunities to develop their skills and expertise.

“Molecular modeling of cellular condensates at multiple resolutions”

Alessandro Barducci, Center for Structural Biology, University of Montpellier / CNRS / INSERM.

Membrane-less organelles are dynamic biomolecular assemblies formed by the phase separation of proteins and nucleic acids. These cellular condensates are currently believed to play a major role in the organization of the cellular environment, and characterizing their structural and functional properties is of paramount importance for improving our understanding of how cells 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 elude most experimental techniques. Here, I will present some recent applications of atomistic simulations to study intermolecular interactions and structural assemblies 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, Center for Structural Biology, University of Montpellier / CNRS / INSERM.

Abstract

Membraneless organelles are dynamic 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 is of paramount importance to improving 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 to dissect the driving forces of condensate assembly and to access 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 behavior beyond the boundaries of thermodynamic equilibrium.