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Eur Biophys J. 2011 Dec;40(12):1339-55. doi: 10.1007/s00249-011-0754-8. Epub 2011 Nov 17.

Understanding biomolecular motion, recognition, and allostery by use of conformational ensembles.

Author information

1
Joint BSC-IRB Research Programme in Computational Biology, Institute for Research in Biomedicine, IRB Barcelona, Spain.

Abstract

We review the role conformational ensembles can play in the analysis of biomolecular dynamics, molecular recognition, and allostery. We introduce currently available methods for generating ensembles of biomolecules and illustrate their application with relevant examples from the literature. We show how, for binding, conformational ensembles provide a way of distinguishing the competing models of induced fit and conformational selection. For allostery we review the classic models and show how conformational ensembles can play a role in unravelling the intricate pathways of communication that enable allostery to occur. Finally, we discuss the limitations of conformational ensembles and highlight some potential applications for the future.

PMID:
22089251
PMCID:
PMC3222826
DOI:
10.1007/s00249-011-0754-8
[Indexed for MEDLINE]
Free PMC Article

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