Flexibility in biomolecules

Michael Thorpe, Mykyta Chubynsky, Brandon Hespenheide, Scott Menor, Donald J. Jacobs, Leslie A. Kuhn, Maria I. Zavodszky, Ming Lei, A. J. Rader, Walter Whiteley

Research output: Chapter in Book/Report/Conference proceedingChapter

11 Scopus citations


In this chapter we review recent theoretical and computational work on the flexibility of biomolecules. This approach uses constraint theory and includes all the constraints in a biomolecule that are important at room temperature. A rigid region decomposition determines the rigid regions (both stressed and unstressed) and the flexible regions that separate them. Enzymes usually have a rigid core for stability and flexible regions for functionality. The rigid region decomposition can be used as input to for a Monte Carlo dynamics in which the flexible regions are allowed to move, consistent with the constraints. Results are illustrated with the proteins HIV protease and barnase.

Original languageEnglish (US)
Title of host publicationCurrent Topics in Physics: In Honor of Sir Roger J. Elliott
PublisherImperial College Press
Number of pages16
ISBN (Print)9781860947209, 1860945503, 9781860945502
StatePublished - Jan 1 2005

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)
  • Physics and Astronomy(all)


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