Multilevel coarse graining of multiscale problems (B03)

• Subject Area: Mathematics ; Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: since 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 235221301

We will develop multilevel coarse-graining methods that preserve the effective dynamics of multiscale molecular systems, and apply them to complex molecular processes like peptide aggregation. Our approach integrates a novel deep-learning based identification of optimal reaction coordinates with a multi-dimensional generalized Langevin model with non-linear friction, and molecular coarse graining procedures based on force matching. As application, we will study the simultaneous co-folding and docking of the islet amyloid polypeptide, and validate our findings experimentally.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1114: Scaling Cascades in Complex Systems
• Applicant Institution: Freie Universität Berlin
• Project Heads: Professorin Cecilia Clementi, Ph.D., since 7/2022; Professorin Dr. Beate Koksch; Professor Dr. Ralf Kornhuber, until 6/2018; Professor Dr. Roland Netz; Professor Dr. Christof Schütte