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

采用经典的全原子分子动力学（MD）模拟和混合量子力学分子力学计算相结合的方法研究了不同光敏色素物种的晚期中间体的结构和动力学性质。为了达到超过ns范围的时间尺度，MD模拟将在加速模式下进行。该项目的最终目标是了解质子化动力学如何诱导激活光感受器的蛋白质基质的大构象重排。

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.