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

doi:10.1142/9781860947209_0006

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 proceeding › Chapter

11 Scopus citations

Abstract

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 language	English (US)
Title of host publication	Current Topics in Physics: In Honor of Sir Roger J. Elliott
Publisher	Imperial College Press
Pages	97-112
Number of pages	16
ISBN (Print)	9781860947209, 1860945503, 9781860945502
DOIs	https://doi.org/10.1142/9781860947209_0006
State	Published - Jan 1 2005

ASJC Scopus subject areas

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

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AU - Thorpe, Michael

AU - Chubynsky, Mykyta

AU - Hespenheide, Brandon

AU - Menor, Scott

AU - Jacobs, Donald J.

AU - Kuhn, Leslie A.

AU - Zavodszky, Maria I.

AU - Lei, Ming

AU - Rader, A. J.

AU - Whiteley, Walter

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AB - 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.

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Flexibility in biomolecules

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