- Group Name:
- Project A07: Dynamical coarse-graining for non-equilibrium steady states with stochastic dynamics
- URL Slug:
- project-a07-dynamical-coarse-graining-for-non-equilibrium-steady-states-with-stochastic-dynamics
- Description:
- Preserving dynamic information such as diffusion coefficients and transition rates in coarse-grained models is a persistent challenge in multi-scale simulations. This task becomes even more daunting when the original microscopic dynamics breaks detailed balance, corresponding to the system being driven away from thermal equilibrium. The aim of this project is to develop a comprehensive computational method to coarse-grain models from atomistic resolution to a few discrete states while preserving the statistics of the energetic exchange with their environment. In complex macro and biomolecules, these discrete states are identified with long-lived molecular conformations. In the second funding period, we are addressing the question how to model transitions that go beyond simple conformational transitions and involve a chemical transformation. To this end, we study a molecular rotor that is driven by light and performs asymmetric photoisomerization steps to achieve directional rotation. In the third funding period, we aim to broaden the scope of this project and to address applications. The systematic and physically accurate coarse-graining of driven systems is a current challenge in biology trying to unravel the function of biomolecular machines and the working of cells. In particular, we will elucidate how the interactions of disordered proteins are shaped by non-equilibrium phosphorylation dephosphorylation cycles.
- Parent Group: