The Development of Computational Methods for Fluctuation Xray Scattering

描述（由申请人提供）：X射线溶液散射是一种常规生物物理技术，用于测定溶液中大分子的结构和动力学。当解释溶液散射数据时，通常借助于已知的原子模型，对大分子的生物功能和性质有了更好的理解。与解决方案分散数据相关的主要挑战是， 从溶液散射曲线获得。通过使用自由电子激光器在飞秒时间尺度上进行溶液散射实验，可以显着增强数据的信息内容，从而减少衍生结构模型的模糊性，并更好地理解相关的生物学。这种技术被称为波动散射。目前的理解波动散射理论，最佳数据分析和模型重建的做法是有限的，而用户的设施，这些实验可以进行迅速增长。在数据简化，模型生成和基础理论的进一步发展将导致一个成熟的生物物理技术提供信息密集的解决方案散射数据的结构生物学社区。理论、数据简化和分析方法的拟议发展将最终导致在原子水平上更好地理解生物系统。

DESCRIPTION (provided by applicant): X-ray Solution scattering is a routine biophysical technique used to determine structure and dynamics of macromolecules in solution. When solution scattering data is interpreted, often with the aid of known atomic models, an improved understanding of the macromolecule's biological function and properties emerges. The main challenge associated with solution scattering data is the intrinsic lack of information that can be obtained from solution scattering curves. By performing the solution scattering experiment at the femtosecond time scale by using a free-electron laser, the information content of the data can be significantly enhanced, leading to fewer ambiguities in derived structural models and a better understanding of the associated biology. This technique is called fluctuation scattering. The current understanding of fluctuation scattering theory, optimal data analyses and model reconstructing practices is limited, while the availability of user facilities on which these experiments can be performed is growing rapidly. Further development in data reduction, model generation and basic theory will lead to a mature biophysical technique providing the structural biology community with information-dense solution scattering data. The proposed development of theory, data reduction and analyses methods will ultimately result in a better understanding of biological systems at the atomic level.