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

具有随机动力学的非平衡稳态的动态粗粒化 (A07)

• 批准号: 259429232
• 金额: --
• 依托单位: Institut für Physik
• 依托单位国家: 德国
• 项目类别: CRC/Transregios
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/259429232?language=en
• 关键词: Dynamical; coarse; graining; non; 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 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.

本项目的目的是开发一种综合的计算方法，从原子分辨率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，这些离散状态被识别为长寿命的分子构象。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的相互作用是如何通过非平衡磷酸化-去磷酸化循环形成的。