Berlin 2024 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 2: Modeling and Simulation of Soft Matter I

CPP 2.1: Invited Talk

Monday, March 18, 2024, 09:30–10:00, H 0107

Lessons learned from coarse-grained molecular simulations of disordered proteins — •Arash Nikoubashman — Leibniz-Institut für Polymerforschung Dresden, Deutschland — Technische Universität Dresden, Deutschland — Cluster of Excellence Physics of Life, Deutschland

The discovery of intrinsically disordered proteins (IDPs) has heralded a paradigm shift in molecular biology away from the principle of "form follows function". These IDPs can form biomolecular condensates that fulfill numerous functions in living cells, e.g., signal transduction, stress response and controlled reactions. Due to the conceptual similarities between IDPs and classical polymers, physics-based theories and computer simulations can help to understand, predict and engineer the static and dynamic properties of naturally occurring and synthetic IDPs. In this talk, we will present some of the insights we have gained from coarse-grained molecular simulations, and discuss some of the intricacies and limitations of the underlying models. Key findings include that IDPs inherently exhibit heterogeneous interactions that are weak and distributed along the chain contour, and that IDPs collapse at the condensate-water interface and are tangentially oriented.

Keywords: coarse-grained simulations; intrinsically disordered proteins; biomolecular condensates; molecular modeling