MOLECULAR STRUCTURE IN SOLUTION-A FEASIBILITY STUDY

总体描述：（改编自研究者摘要） 更新申请提出了一个计算核磁共振的发展 设施。 该计划的长期目标是发展 确定生物体结构和运动的计算方法 非结晶环境中的大分子。 具体目标是：1） 2D NMR结构数据的定量使用，特别是Nuclear Overhauser 效应（NOE）实验和耦合常数; 2）线性 预测处理算法，以产生化学位移、线宽和 3）扩展计算机辅助光谱 解释包括峰值识别、自旋系统分配和 顺序分配 这些方法将使用计算机图形， 结构数据库和模式识别; 4）开发一个完整的 距离几何约束优化算法包 (DG)、松弛矩阵法和分子动力学（MD）; 5）分析 直接弛豫数据的分子运动的研究。 是 强调内部确定准确的数据是至关重要的， 该提案的组成部分描述了实验应用程序， 将利用这一设施。 该项目需要获得高场光谱仪和相当大的 计算资源。 因为这种方法的巨大潜力 以及使整个项目成熟所需的重大努力， 已被要求作为一个与资源有关的研究项目，与 计算机图形实验室（CGL）的研究资源 加州大学。

OVERALL DESCRIPTION: (Adapted from the Investigator's Abstract) This renewal application proposes the development of a computational NMR facility. The long term objective of this program is to develop computational methods for determining structures and motions of biological macromolecules in noncrystalline environments. The specific aims are: 1) Quantitative uses of 2D NMR structural data, especially Nuclear Overhauser Effect (NOE) experiments and coupling constants; 2) Development of linear prediction processing algorithms to yield chemical shift, linewidth, and intensity data directly; 3) Extending computer-assisted spectral interpretation to include peak identification, spin system assignment, and sequential assignment. These methods will use computer graphics, structural databases, and pattern recognition; 4) Developing a complete package of algorithms for constrained optimization of distance geometry (DG), relaxation matrix methods, and molecular dynamics (MD); 5) Analysis of direct relaxation data for studies of molecular motions. It is emphasized that in-house determination of accurate data is an essential component of this proposal which describes experimental applications that will make use of this facility. The project requires access to high field spectrometers and considerable computational resources. Because of the enormous potential of the method and the significant effort required to bring full project to maturity, it has been requested as a resource-related research project, coordinated with the Research Resource at the Computer Graphics Laboratory (CGL) of the University of California.