Applications of Distance Geometry to Molecular Conformation
Applications of Distance Geometry to Molecular Conformation
复制标题
距离几何在分子构象中的应用
DOI：
10.1007/978-3-642-51175-2_41
复制
发表时间：
1994
影响因子：
3.8
通讯作者：
T. Hayden
中科院分区：
文献类型：
--
作者：
T. Hayden
本文介绍了距离几何在理论和算法方面的最新进展。这些进步是在蛋白质折叠和药物设计的应用中发展起来的。然而，有几个结果是普遍感兴趣的，适用于统计学和社会科学，其中相应的问题被称为多维尺度。提出了谱梯度算法，作为求解度量应力问题的一种替代算法。用于确定分子构象的ALS算法类似于用于非度量多维标度的交替最小二乘方法。探讨了与距离矩阵几何结构和性质有关的几个定理。这些包括构成欧几里得距离矩阵锥面的结构的几何特征。研究了由超球表面上的点产生的欧几里得矩阵的结构。
Several recent advances in both the theory and algorithms for the application of Distance Geometry are reported. These advances were developed with the application to Protein Folding and Drug Design in mind. However, several results are of general interest and are applicable in statistics and the social sciences where the corresponding problems are known as multidimensional scaling. The spectral gradient algorithm is proposed as an alternate method to the majorization algorithm for solving the metric stress problem. The ALS Algorithm that is used to determine molecular conformations is similar to the alternating least squares approach used in nonmetric multidimensional scaling. Several theorems relating geometric structure and the properties of distance matrices are explored. These include a geometrical characterization of the structures which comprise a face of the cone of Euclidean distance matrices. The structure of Euclidean matrices which arise from points which lie on the surface of a hypersphere are investigated.
溶液中的 NMR 结构测定：与 X 射线晶体学的批评和比较。
DOI：
10.1146/annurev.bb.21.060192.001123
发表时间：
1992
期刊：
Annual review of biophysics and biomolecular structure
影响因子：
--
作者：
Wagner,G;Hyberts,SG;Havel,TF
通讯作者：
Havel,TF