Regensburg 2025 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 14: Poster Session I
BP 14.12: Poster
Dienstag, 18. März 2025, 10:00–12:30, P3
coarse-grained simulations of Lge1(1-80) peptide. — •Agaya Johnson1, Anton Polyansky2, Pedro Sanchez1, Bojan Zagrovic2, and Sofia Kantorovich1 — 1Computational and soft matter physics, University of Vienna, Kolingasse 14-16, 1090, Vienna, Austria. — 2Department. of structural and computational biology, Campus- Vienna-biocenter 5, 1030 Vienna, Austria.
Biomolecular condensates in cells such as p-bodies, nucleoli and stress granules play an important role in regulating biological processes like transcription and ribosome biogenesis. Studying of such biomolecular condensates will give insight into the molecular basis of disease, like neurodegenerative diseases, cancer and diabetes. The main purpose of this study is to understand the main phenomenon, which leads to the formation of these biomolecular condensates such that we get a conclusion, whether is it phase separation, self-assemble or an aggregation. We use Lge1(1-80) peptide as a model for study because Lge1(1-80) is mostly disordered prone to form many cation - pi and pi - pi interaction (R, G and Y rich sequence) and because of its alternating net charge which are the prerequisites for the phase separation. Due to the limitations of high-resolution experimental techniques, we are using molecular dynamics simulation with coarse-grained approaches with the help of software package ESPResSo. Our goal is to develop a coarse-grained model for proteins that exhibit structural transitions and to understand fundamental mechanisms under those transitions.
Keywords: coarse grained model; liquid-liquid phase separation in protein