Document Type
Conference Proceeding
Publication Date
11-16-2017
Publication Title
IEEE International Conference on Computational Advances in Bio and Medical Sciences, ICCABS
Abstract
Pebble game rigidity analysis is an efficient method for extracting rigidity and flexibility information of biomolecules without performing costly molecular dynamics simulations. The standard algorithm works on a multi-graph associated to a mechanical model constructed from an arbitrary atom-bond network. Motivated by large scale protein flexibility and simulated unfolding applications, we have developed a faster and more robust variation tailored to the specificities of bio-polymers. We describe this new phased pebble game as implemented in the new version of our software Kinari-2.
Keywords
dilution, flexibility, protein rigidity, rigid clusters, simulated unfolding
Volume
2017-October
DOI
10.1109/ICCABS.2017.8114301
ISSN
2164229X
Rights
© The Author(s) 2017
Recommended Citation
Bygi, Mojtaba Nouri and Streinu, Ileana, "Efficient pebble game algorithms engineered for protein rigidity applications" (2017). Computer Science: Faculty Publications, Smith College, Northampton, MA.
https://scholarworks.smith.edu/csc_facpubs/292
Comments
Peer reviewed accepted manuscript.