DEVELOPMENT OF MARDIGRAS & CORMA

从NOE（核Overhauser）导出的质子间距离 效应）数据是从NMR获得的主要结构信息。 我研究的重点是获得准确的距离约束 用完全松弛矩阵法对NOE数据进行了拟合。 已经 表明对于高分辨率结构测定， 重要的是在结构中使用精确的距离约束 计算。 这对于DNA、DNA-药物复合物和 RNA，其中每个残基的NMR距离约束的数量是 相对较小。 我们开发了CORMA和MARDIGRAS计划， 用完全松弛矩阵法分析NOE数据。 精确的距离约束可以通过考虑 大自旋系统中的间接交叉弛豫（自旋扩散）。 距离限制通过向NOE添加随机误差来确定 强度使用RANDMARDI程序。 CORMA的最新发展 而MARDIGRAS涉及到用C++重写Fortran代码， 与Sparky接口，Sparky是一种用于显示和 多维NMR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.