Regensburg 2022 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 29: Biomaterials (joint session BP/CPP)
CPP 29.5: Vortrag
Mittwoch, 7. September 2022, 16:30–16:45, H15
Single-chain and condensed-state behavior of hnRNPA1 from molecular simulations — •D. Janka Bauer1, Lukas Stelzl1, 2, and Arash Nikoubashman1 — 1Institute of Physics, Johannes Gutenberg University Mainz, Germany — 2Biocenter, Institute of Molecular Physiology, Johannes Gutenberg University Mainz, Germany
Intrinsically disordered proteins (IDPs) are essential components for the formation of membraneless organelles, which play key functional and regulatory roles within biological systems. These complex assemblies form and dissolve spontaneously over time via liquid-liquid phase separation of IDPs. Mutations in their amino acid sequence can alter their phase behavior, which has been linked to the emergence of cancer and neurodegenerative diseases. In this work, we study the conformations and phase behavior of a low-complexity domain of heterogeneous nuclear ribonucleoprotein A1 (hnRNPA1), using coarse-grained molecular simulations. We systematically analyze how the single-chain and condensed-state behavior are affected by the number of aromatic residues within the examined sequences. We find a significant compaction of the chains and an increase in the critical temperature with increasing number of aromatic residues within the IDPs. Both observations strongly support the hypothesis that aromatic residues play a dominant role for driving condensation, which is further corroborated by a detailed analysis of the intermolecular contacts. By establishing quantitative comparisons to the experimental phase behavior, we start to critically assess the reliability of coarse-grained IDP models.