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Updated: Jun 10, 2026

Structural Information from Single-molecule FRET Experiments Using the Fast Nano-positioning System
Published on: February 9, 2017
Comment on "Fast determination of the optimal rotational matrix for macromolecular superpositions" [J. Comp. Chem.
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 diagonalized—and not the diagonalization itself—represents the dominating part of the computational effort for the quaternion-based solution of the rotational superposition problem if molecules with more than about 100 atoms are considered.
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