Dresden 2026 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
BP: Fachverband Biologische Physik
BP 14: Poster Session II
BP 14.76: Poster
Dienstag, 10. März 2026, 18:00–21:00, P2
Coarse grained simulations for the peptide lge1 1-80 — Agaya Johnson1, Anton Polyansky2, Terpsichori Alexiou1, Bojan Zagrovic2, and •Sofia Kantorovich1 — 1Computational and Soft Matter Physics, University of Vienna, Kollingasse 14-16, 1090 Vienna — 2Department of Structural and Computational Biology, Campus-Vienna-Bio Centre 5, 1030, Vienna
Due to the structural heterogeneity and fast dynamics of the bimolecular condensates, capturing their organization requires a coarse-grained modeling approach that bridges atomistic details with mesoscale properties. In this work, we develop a coarse-grained model based on atomistic potentials to study the formation of condensates of Lge1, a protein of interest in biomolecular phase separation. We implemented non-bonded interactions for these peptides derived from iterative Boltzmann inversion, with Martini force field parameters and votca tool kit into the espresso simulation package. We employ cluster analysis as a criterion to ensure that all these CG models retain key features of the self-assembly and phase separation comparatively, as it is observed in atomistic simulations. By leveraging CG modeling, we extend simulations to longer timescales and larger system sizes, enabling us to explore whether biomolecular condensates form through phase separation, self-assembly, or aggregation. Our approach provides insights into the structural transitions of Lge1 within condensates and the fundamental mechanisms governing these transitions. This work contributes to the development of predictive models for biomolecular organization in crowded cellular environments.
Keywords: self assembly; phase separation; coarse graining