Dynamical coarse graining for non-equilibrium steady states with stochastic dynamics (A07)

这个项目的目的是开发一种全面的计算方法来从原子分辨到几个离散状态的粗粒度模型，同时保留与环境的能量交换的统计数据。在复杂的大分子和生物分子中，这些离散状态与长寿命的分子构象相一致。在第三个资助期，我们的目标是解决生物分子过程的应用。特别是，我们将阐明无序蛋白质的相互作用是如何通过非平衡的磷酸化-去磷酸化循环来塑造的。

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 third funding period, we aim to address applications to biomolecular processes. In particular, we will elucidate how the interactions of disordered proteins are shaped by non-equilibrium phosphorylation-dephosphorylation cycles.