Biomolecular structures from few photons single molecule x-ray diffraction data (B04)

我们的长期目标是从X射线衍射实验中提取尽可能多的结构信息，这些实验使用自由电子激光（FEL，DESY和SLAC）源的单个大分子的超短脉冲，为这种原子解释奠定基础。主要的挑战将是使用衍射数据，每个图像只有几十个检测到的光子，使得普通方法在这种非常低的信噪比情况下无法使用;此外，未知分子的不同取向是未知的，也必须重建。我们将建立在第二个资助期的结果基础上，并将重新完善基于相关性和贝叶斯方法，这些方法将被实施和测试，以挖掘这些实验的全部潜力。

Our long-term goal is to extract as much as possible structural information from x-ray diffraction experiments with ultra-short pulses of single macro-molecules at Free Elecotron Laser (FEL, DESY and SLAC) sources, to set the foundations of such atomistic interpretation. The major challenge will be to use diffraction data with only a few tens of detected photons per image, rendering common methods unusable in such very low signal-to-noise situations; in addition, the varying orientation of the unknown molecule is unknown and has to be reconstructed as well. We will build up on results from the second funding period, and will re-fine correlation based and Bayesian methods, that will be implemented and tested to tap the full potential of these experiments.