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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    Del Carpio M, C. A., Ichiishi, E., Koyama, M., Kubo, M., & Miyamoto, A. (2006). A flexibility index for analysis of bio-molecular complexes. In International Joint Conference on Neural Networks 2006, IJCNN '06 (pp. 2337-2344). [1716405] (IEEE International Conference on Neural Networks - Conference Proceedings). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/ijcnn.2006.247055