The Development of Computational Methods for Fluctuation Xray Scattering

脉动X射线散射计算方法的进展

基本信息

批准号：
9222022
负责人：
Petrus H Zwart
金额：
$ 34.62万
依托单位：
UNIVERSITY OF CALIF-LAWRENC BERKELEY LAB
依托单位国家：
美国
项目类别：
财政年份：
2014
资助国家：
美国
起止时间：
2014-06-01 至 2019-02-28
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/9222022
关键词：
Algorithms Area Biological Biological Process Biology Biophysics Cells Characteristics Collaborations Communities Computer software Computing Methodologies Data Data Analyses Derivation procedure Development Ensure Environment Generations Goals Image Length Masks Medical Methods Modeling Molecular Molecular Conformation Molecular Models Nature Outcomes Research Physiologic pulse Procedures Process Property Resolution Roentgen Rays Rotation Sampling Science Scientist Solvents Source Structural Models Structure Synchrotrons System Techniques Testing Time biological systems biophysical techniques complex biological systems computerized data processing data modeling data reduction detector experimental study free-electron laser improved insight instrument interest macromolecule molecular modeling novel particle public health relevance software development structural biology theories tool x-ray free-electron laser

项目摘要

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.

描述（由申请人提供）：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。当解释溶液散射数据时，通常借助已知的原子模型，对大分子的生物学功能和特性有了改进的理解。与解决方案散射数据相关的主要挑战是固有缺乏信息可能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执行溶液散射实验，可以显着增强数据的信息内容，从而导致衍生结构模型的歧义更少，并且对相关生物学有了更好的了解。该技术称为波动散射。当前对波动散射理论，最佳数据分析和模型重建实践的理解是有限的，而可以执行这些实验的用户设施的可用性正在迅速增长。数据降低，模型产生和基本理论的进一步发展将导致一种成熟的生物物理技术，从而为结构生物学社区提供信息密集的溶液散射数据。提出的理论发展，数据降低和分析方法最终将使对原子水平的生物系统有更好的了解。