THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures
THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures
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DOI：
10.1093/bioinformatics/btl332
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发表时间：
2006-09-01
期刊：
影响因子：
5.8
通讯作者：
Wuttke, Deborah S.
中科院分区：
文献类型：
--
作者：
Theobald, Douglas L.;Wuttke, Deborah S.
THESEUS是一个命令行程序，用于执行最大似然（ML）叠加和分析大分子结构。虽然传统的叠加方法使用普通最小二乘（LS）作为优化标准，MIL叠加提供了大幅提高的精度，通过降低可变结构区域的权重，并通过校正原子之间的相关性。ML叠加是鲁棒的，并且对分析中包括的特定原子不敏感，因此它不需要对所选择的可变原子坐标进行主观修剪。输出包括基于似然和频率的统计数据，用于准确评估叠加的充分性和可靠的结构相似性和差异分析。THESEUS执行主成分分析，用于分析结构系综中原子之间的复杂相关性。
THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, MIL superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble.