Document Detail


Finding semirigid domains in biomolecules by clustering pair-distance variations.
MedLine Citation:
PMID:  24959586     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Dynamic variations in the distances between pairs of atoms are used for clustering subdomains of biomolecules. We draw on a well-known target function for clustering and first show mathematically that the assignment of atoms to clusters has to be crisp, not fuzzy, as hitherto assumed. This reduces the computational load of clustering drastically, and we demonstrate results for several biomolecules relevant in immunoinformatics. Results are evaluated regarding the number of clusters, cluster size, cluster stability, and the evolution of clusters over time. Crisp clustering lends itself as an efficient tool to locate semirigid domains in the simulation of biomolecules. Such domains seem crucial for an optimum performance of subsequent statistical analyses, aiming at detecting minute motional patterns related to antigen recognition and signal transduction.
Authors:
Michael Kenn; Reiner Ribarics; Nevena Ilieva; Wolfgang Schreiner
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Publication Detail:
Type:  Journal Article     Date:  2014-05-15
Journal Detail:
Title:  BioMed research international     Volume:  2014     ISSN:  2314-6141     ISO Abbreviation:  Biomed Res Int     Publication Date:  2014  
Date Detail:
Created Date:  2014-06-24     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101600173     Medline TA:  Biomed Res Int     Country:  United States    
Other Details:
Languages:  eng     Pagination:  731325     Citation Subset:  IM    
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