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BP: Fachverband Biologische Physik

BP 31: Focus Session: Theoretical Modeling and Simulation of Biomolecular Condensates II (joint session CPP/BP)

BP 31.5: Vortrag

Donnerstag, 12. März 2026, 12:30–12:45, ZEU/0260

Bridging Scales to Understand the Role of Ubiquitylation and Sumoylation in Protein Phase Separation — •Supriyo Naskar, Kurt Kremer, and Oleksandra Kukharenko — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

The post-translational modifiers, such as mono- and poly-ubiquitins and SUMOs, are known for their ability to modulate protein-protein interactions by becoming covalently attached to other target proteins. Despite the high similarity in the tertiary structure and sequence, they differentially influence the target protein properties. In this work, we employed a multiscale simulation approach that encompasses atomistic to different levels of coarse-grained modeling techniques, combined with data-driven methods, to explore the structural differences and multidimensional energy landscapes of ubiquitin, SUMO, and their conjugates. We finally investigate the influence of distinct features of the targets and modifiers on protein phase separation and aggregation, providing molecular-level insight into the corresponding in vitro measurements and informing further experiments through the adjustment of relevant parameters.

Keywords: Biomolecular condensates; Protein phase separation; Multiscale modelling; Molecular simulation; Machine learning