Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)]

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 x 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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Submitted on : Wednesday, June 22, 2011 - 3:00:03 PM
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Gerald R. Kneller. Comment on "Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions" [J. Comp. Chem. 31, 1561 (2010)]. Journal of Computational Chemistry, Wiley, 2011, 32 (1), pp.183-184. ⟨10.1002/jcc.21607⟩. ⟨hal-00602439⟩

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