A flexibility index for analysis of bio-molecular complexes

Carlos A. Del Carpio M, Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    Molecular flexibility change at bio macro-molecular complex formation is an important factor in molecular recognition and function analysis. We propose an index to compute flexibility loss/gain at complex formation/separation. The algorithm performs a rigidity and/or flexibility evaluation of every node (atom) on the network constituted by all the intra and inter-molecular inter-atomic interactions. Comparison of flexible or rigid molecular regions or domains within the complex with those in the respective isolated monomers leads to the index, quantifying the loss (or gain) in the number of degrees of freedom at complex formation. The index can also be applied to ranking decoys output by docking algorithms.

    Original languageEnglish
    Title of host publicationInternational Joint Conference on Neural Networks 2006, IJCNN '06
    PublisherInstitute of Electrical and Electronics Engineers Inc.
    Pages2337-2344
    Number of pages8
    ISBN (Print)0780394909, 9780780394902
    DOIs
    Publication statusPublished - 2006
    EventInternational Joint Conference on Neural Networks 2006, IJCNN '06 - Vancouver, BC, Canada
    Duration: Jul 16 2006Jul 21 2006

    Publication series

    NameIEEE International Conference on Neural Networks - Conference Proceedings
    ISSN (Print)1098-7576

    Other

    OtherInternational Joint Conference on Neural Networks 2006, IJCNN '06
    CountryCanada
    CityVancouver, BC
    Period7/16/067/21/06

    All Science Journal Classification (ASJC) codes

    • Software

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