The Development of Computational Methods for Fluctuation Xray Scattering

描述(申请人提供)：X射线溶液散射是一种常规的生物物理技术，用于确定溶液中大分子的结构和动力学。当溶液散射数据被解释时，通常借助于已知的原子模型，对大分子的生物功能和性质的理解就会得到改善。与溶液分散数据相关的主要挑战是固有的信息匮乏 由溶液散射曲线得到。通过使用自由电子激光在飞秒时间尺度上进行溶液散射实验，可以显著提高数据的信息含量，从而减少导出结构模型中的歧义，并更好地理解相关的生物学。这种技术被称为涨落散射。目前对涨落散射理论、最佳数据分析和模型重建实践的理解是有限的，而可以在其上进行这些实验的用户设备的可用性正在迅速增长。在数据约简、模型生成和基础理论方面的进一步发展将导致一种成熟的生物物理技术，为结构生物界提供信息密集的溶液散射数据。理论、数据简化和分析方法的拟议发展最终将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.