Simulating protein motions with rigidity analysis

Shawna Thomas, Xinyu Tang, Lydia Tapia, Nancy M. Amato

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

Abstract

Protein motions, ranging from molecular flexibility to large-scale conformational change, play an essential role in many biochemical processes. Despite the explosion in our knowledge of structural and functional data, our understanding of protein movement is still very limited. In previous work, we developed and validated a motion planning based method for mapping protein folding pathways from unstructured conformations to the native state. In this paper, we propose a novel method based on rigidity theory to sample conformation space more effectively, and we describe extensions of our framework to automate the process and to map transitions between specified conformations. Our results show that these additions both improve the accuracy of our maps and enable us to study a broader range of motions for larger proteins. For example, we show that rigidity-based sampling results in maps that capture subtle folding differences between protein G and its mutations, NuG1 and NuG2, and we illustrate how our technique can be used to study large-scale conformational changes in calmodulin, a 148 residue signaling protein known to undergo conformational changes when binding to Ca 2+. Finally, we announce our web-based protein folding server which includes a publically available archive of protein motions: http://parasol.tamu.edu/foldingserver/

Original languageEnglish (US)
Title of host publicationResearch in Computational Molecular Biology - 10th Annual International Conference, RECOMB 2006, Proceedings
Pages394-409
Number of pages16
DOIs
StatePublished - Jul 14 2006
Externally publishedYes
Event10th Annual International Conference on Research in Computational Molecular Biology, RECOMB 2006 - Venice, Italy
Duration: Apr 2 2006Apr 5 2006

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume3909 LNBI
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference10th Annual International Conference on Research in Computational Molecular Biology, RECOMB 2006
Country/TerritoryItaly
CityVenice
Period4/2/064/5/06

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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