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Cover Image, Volume 35, Issue 10
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23582
Subject(s) - computer science , cluster analysis , cover (algebra) , context (archaeology) , computation , combinatorics , information retrieval , algorithm , mathematics , artificial intelligence , geography , mechanical engineering , engineering , archaeology
The computation of root mean square deviations (RMSDs) is an important core function in structural bioinformatics. In many scenarios, such as the clustering of docking results, structural variations are often dominated by rigid transformations of the molecule. RMSDs resulting from rigid transformations can be computed in constant time from the molecule's covariance matrix, which can be precomputed in linear time, as demonstrated by Anna K. Hildebrandt et al. on page 765 . The cover illustrates clustering as it occurs in a docking context.