ON THE MULTIPLE SIMULTANEOUS SUPERPOSITION OF MOLECULAR-STRUCTURES BY RIGID BODY TRANSFORMATIONS
ON THE MULTIPLE SIMULTANEOUS SUPERPOSITION OF MOLECULAR-STRUCTURES BY RIGID BODY TRANSFORMATIONS
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DOI：
10.1002/pro.5560011006
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发表时间：
1992-10-01
期刊：
影响因子：
8
通讯作者：
DIAMOND, R
中科院分区：
文献类型：
--
作者：
DIAMOND, R
提出了一种利用刚体变换优化叠加n个坐标集的方法，使所有n(n - 1)/2对残差之和最小。在解决阶段，工作负荷在n上近似线性，与结构的大小无关，与它们的初始方向无关，如果n = 2或坐标集完全重叠，则在一个循环中终止，否则只需要依赖于真正的形状差异的多个循环。如果存在对纯性，则检测到对纯性，在这种情况下，存在反转或不反转相关坐标集的手性的选项。该方法还为多重最小值问题提供了一种合理的方法，并成功地识别了这种情况下的四个不同的最小值。源代码是为了研究多域结构中域的配置而安排的，可以从作者那里获得。
A method of optimally superimposing n coordinate sets on each other by rigid body transformations, which minimizes the sum of all n(n - 1)/2 pairwise residuals, is presented. In the solution phase the work load is approximately linear on n, is independent of the size of the structures, is independent of their initial orientations, and terminates in one cycle if n = 2 or if the coordinate sets are exactly superposable, and otherwise takes a number of cycles dependent only on genuine shape differences. Enantiomorphism, if present, is detected, in which case the option exists to reverse or not to reverse the chirality of relevant coordinate sets. The method also offers a rational approach to the problem of multiple minima and has successfully identified four distinct minima in such a case. Source code, which is arranged to enable the study of the disposition of domains in multidomain structures, is available from the author.