title: Understanding biomolecular motion, recognition, and allostery by use of conformational ensembles.
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.
authors.affiliation: Joint BSC-IRB Research Programme in Computational Biology, Institute for Research in Biomedicine, IRB Barcelona, Spain.
authors.forename: R Bryn
authors.initials: RB
authors.lastname: Fenwick
authors.forename: Santi
authors.initials: S
authors.lastname: Esteban-Martín
authors.forename: Xavier
authors.initials: X
authors.lastname: Salvatella
mesh_terms: D000494:Allosteric Regulation / Q000502:physiology*; D001665:Binding Sites / Q000502:physiology; D004247:DNA / Q000737:chemistry* / Q000235:genetics; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009038:Motion; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods; D011485:Protein Binding / Q000502:physiology; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012313:RNA / Q000737:chemistry* / Q000235:genetics
chemical_list: D011506:Proteins; D012313:RNA; D004247:DNA
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