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，可以更好地理解大分子的生物功能和特性。与溶液散射数据相关的主要挑战是本质上缺乏可用于分析的信息。从溶液散射曲线获得。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，可以显着增强数据的信息内容，从而减少派生结构模型中的模糊性，并更好地理解相关生物学。这种技术称为涨落散射。目前对涨落散射理论、最优数据分析和模型重建实践的理解是有限的，而可进行这些实验的用户设施的可用性正在迅速增长。数据简化、模型生成和基础理论的进一步发展将带来成熟的生物物理技术，为结构生物学界提供信息密集的溶液散射数据。所提出的理论、数据简化和分析方法的发展最终将导致人们在原子水平上更好地理解生物系统。