DEVELOPMENT OF MARDIGRAS & CORMA

NOE(核Overhauser)的质子间距离 效应)数据是从核磁共振中获得的主要结构信息。 本文研究的重点是获取精确的距离约束 用完全松弛矩阵法从NOE数据中提取数据。一直以来 结果表明，对于高分辨率结构测定，它是 重要的是，在结构中使用精确的距离约束 计算。对于DNA、DNA-药物复合体和 RNA，其中每个残基的核磁共振距离约束数为 相对较小。我们已经开发了Corma和Mardigras程序 用完全松弛矩阵法分析NOE数据。 可以通过考虑以下因素来获得精确的距离约束 大自旋系统中的间接交叉弛豫(自旋扩散)。 距离约束是通过向NOE添加随机误差来确定的 强度使用RANDMARDI程序。CORMA的最新进展 而Mardigras涉及用C++重写Fortran代码，以及 与图形核磁共振软件Sparky的接口，用于显示和 多维核磁共振波谱的归属。

Inter-proton distances derived from NOE (nuclear Overhauser effect) data are the main structural information obtained from NMR. The focus of my research is to obtain accurate distance constraints from NOE data using complete relaxation matrix method. It has been shown that for high resolution structure determination, it is important that accurate distance constraints are used in the structure calculations. This is particularly true for DNA, DNA-drug complex and RNA, where the number of NMR distance constraints per residue is relatively small. We have developed programs CORMA and MARDIGRAS for the analysis of NOE data using complete relaxation matrix methods. Accurate distance constraints can be obtained by taking into account indirect cross relaxation (spin diffusion) in large spin systems. Distance restraints are determined by adding random errors to NOE intensities using RANDMARDI procedure. Recent development of CORMA and MARDIGRAS involves rewriting the Fortran code in C++, and the interface with Sparky, a graphical NMR software used for display and assignment of multi-dimensional NMR spectra.