| Comment on "Fast determination of the optimal rotational matrix for macromolecular superpositions" [J. Comp. Chem. 31, 1561 (2010)]. | |
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MedLine Citation:
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PMID: 20662082 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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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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Authors:
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Gerald R Kneller |
Publication Detail:
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Type: Comment; Letter |
Journal Detail:
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Title: Journal of computational chemistry Volume: 32 ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2011 Jan |
Date Detail:
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Created Date: 2010-11-18 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
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Languages: eng Pagination: 183-4; author reply 185-6 Citation Subset: IM |
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| Comments/Corrections | |
Comment On:
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J Comput Chem. 2010 May;31(7):1561-3
[PMID:
20017124
]
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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