Regensburg 2022 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 7: Poster 1

BP 7.27: Poster

Montag, 5. September 2022, 18:00–20:00, P1

Coarse-Grained Force Fields for Intrinsically Disordered Proteins — •Yannick Witzky, D. Janka Bauer, Arash Nikoubashman, and Friederike Schmid — Inst. für Physik, Universität Mainz, Germany

Simulations of systems containing many long proteins that perform liquid-liquid phase separation (LLPS) are usually computed with coarse-grained united residue force fields that allow for feasible runtime. One of these commonly used force fields was developed by Dignon et al.[1], where the proteins are modeled as bead-spring chains in an implicit solvent. As a reference we also used the bottom up coarse-grained UNRES force field [2] that resolves many more protein characteristics and is originally used for folding predictions. The results of simulations of four variants of an intrinsically disordered protein from both force fields are discussed in prospect of their polymer characteristics and the implications for simulations of LLPS-systems.

[1] Dignon et al.(2018) PLoS Comput Biol 14(1): e1005941

[2] Sieradzan et al.(2019) J. Phys. Chem. B, 123, 27, 5721-572