Role of protons in long timescale dynamics of phytochromes (C03)

质子在光敏色素长时标动力学中的作用 (C03)

• 批准号: 233444104
• 金额: --
• 依托单位: Institut für Chemie
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/233444104?language=en
• 关键词: Role; protons; long; timescale; dynamics

The structural and dynamical properties of the late intermediates of various phytochrome species will be investigated by means of classical all-atom molecular dynamics (MD) simulation combined with hybrid quantum-mechanical molecular mechanics calculations. In order to reach timescales beyond the ns-range the MD simulations will be performed in an accelerated mode. The ultimate goal of this project is to understand how protonation dynamics induces the large conformational rearrangement of the protein matrix activating the photoreceptor.

通过经典的全原子分子动力学（MD）模拟结合混合量子力学分子力学计算，研究了各种光敏色素物种的后期中间体的结构和动力学性质。为了达到超出ns范围的时间尺度，将以加速模式进行MD模拟。这个项目的最终目标是了解质子化动力学如何诱导激活感光细胞的蛋白质基质的大构象重排。