Theory and Algorithms for X-Ray Fiber Diffraction of Biological Macromolecules

研究人员和他的同事们正在开发新的理论和计算算法，以改进和扩展目前通过X射线衍射分析分析生物大分子及其组件的方法。 新的算法专门针对分子是或可以是定向的但不是结晶的问题。 这类系统的数量很大，包括核酸、肌肉蛋白、病毒、噬菌体和一些膜蛋白。 这些新算法将把现有方法扩展到目前无法访问的系统，并将减少此类研究所需的时间和成本。 从这些研究中获得的结构信息有助于我们理解这些系统中的结构-功能关系。 生物分子和过程的操纵对于预防和治疗疾病以及开发新的环境友好的生物材料是至关重要的。 然而，成功取决于在原子水平上对分子结构的详细理解，以及与它们的行为和性质的关系。 该项目涉及使用X射线衍射分析研究某些生物分子原子结构的新计算方法。 该方法是数学和现代计算技术的综合，用于建模和分析生物系统。 正在开发的新算法将扩大此类调查的范围，并提高效率。

The investigator and his colleagues are developing new theory and computational algorithms to improve and extend current methods for analysis of biological macromolecules and their assemblies by x-ray diffraction analysis. The new algorithms specifically target problems where the molecules are, or can be, oriented, but not crystallized. The number of such systems is large; including nucleic acids, muscle proteins, viruses, bacteriophages and some membrane proteins. These new algorithms will extend current methods to systems that are currently inaccessible, and will reduce the time and cost involved in such studies. The structural information obtained from such studies contributes to our understanding or the structure-function relationships in such systems. The manipulation of biological molecules and processes is fundamental to the prevention and treatment of disease, and to the development of new, and environmentally friendly, biomaterials. Success depends, however, on a detailed understanding of the structure of the molecules at the atomic level, and relationships to their behavior and properties. This project is concerned with new computational methods for studying the atomic structures of certain biological molecules using x-ray diffraction analysis. The approach is a synthesis of techniques from mathematics and modern computing, to model and analyze biological systems. The new algorithms being developed will broaden the scope, and improve the efficiency, of such investigations.