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Rapid communication reply to comment on: “Fast determination of the optimal rotational matrix for macromolecular superpositions”

✍ Scribed by Pu Liu; Dimitris K. Agrafiotis; Douglas L. Theobald

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
68 KB
Volume
32
Category
Article
ISSN
0192-8651

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Fast determination of the optimal rotati
Fast determination of the optimal rotational matrix for macromolecular superpositions
✍ Pu Liu; Dimitris K. Agrafiotis; Douglas L. Theobald 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 65 KB

## Abstract Finding the rotational matrix that minimizes the sum of squared deviations between two vectors is an important problem in bioinformatics and crystallography. Traditional algorithms involve the inversion or decomposition of a 3 × 3 or 4 × 4 matrix, which can be computationally expensive

Comment on “Fast determination of the op
Comment on “Fast determination of the optimal rotational matrix for macromolecular superpositions” [J. Comp. Chem. 31, 1561 (2010)]
✍ Gerald R. Kneller 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 54 KB

## Abstract Recently Liu et al. published a fast algorithm to solve the eigenvector problem arising in the quaternion‐based method for the rotational superposition of molecular structures (J Comput Chem 2010, 31, 1561.). In this Comment, it is shown that the construction of the 4 × 4 matrix to be d