Macs in Chemistry

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Added Theseus

Theseus updated (12 Oct 2010). Theseus is a program that simultaneously superimposes multiple macromolecular structures. Instead of using the conventional least-squares criteria, Theseus finds the optimal solution to the superposition problem using the method of maximum likelihood. By downweighting variable regions of the superposition and by correcting for correlations among atoms, the ML superpositioning method produces much more accurate results.

Empirical Bayes hierarchical models for regularizing maximum likelihood estimation in the matrix Gaussian Procrustes problem.
Theobald, Douglas L. & Wuttke, Deborah S. (2006a) PNAS 103(49):18521-18527

THESEUS: Maximum likelihood superpositioning and analysis of macromolecular structures.
Theobald, Douglas L. & Wuttke, Deborah S. (2006b) Bioinformatics 22(17):2171-2172
Supplementary Materials for Theobald and Wuttke 2006b.

Accurate structural correlations from maximum likelihood superpositions.
Theobald, Douglas L. & Wuttke, Deborah S. (2008) PLOS Computational Biology 4(2):e43
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