Comment on "Fast determination of the optimal rotational matrix for macromolecular superpositions" [J. Comp. Chem. 31, 1561 (2010)].
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.
Kneller
Gerald R
GR
D000465:Algorithms; D046911:Macromolecular Substances / Q000737:chemistry*; D012399:Rotation
D046911:Macromolecular Substances