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Computational Protocol for Determining Conformational Ensembles of Intrinsically Disordered Proteins

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Intrinsically Disordered Proteins

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2141))

Abstract

In modelling experimental measurements from intrinsically disordered proteins, it is essential to account for the very broad distribution of structures which they populate. A natural method for doing this is via computer simulations, particularly those that generate a reasonably accurate initial molecular ensemble. In this chapter, I present a reweighting approach that may be used to determine a conformational ensemble by combining experimental information with molecular simulations. The advantages and difficulties associated with this approach are briefly discussed.

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Acknowledgments

R.B. is supported by the Intramural Research Program of the National Institute of Diabetes and Digestive and Kidney Diseases of the National Institutes of Health.

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Authors and Affiliations

  1. Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, USA

    Robert B. Best

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  1. Robert B. Best
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Correspondence to Robert B. Best .

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Editors and Affiliations

  1. Structural Biology and NMR Laboratory, Department of Biology, University of Copenhagen, København N, Denmark

    Birthe B. Kragelund

  2. Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Copenhagen, Denmark

    Karen Skriver

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Best, R.B. (2020). Computational Protocol for Determining Conformational Ensembles of Intrinsically Disordered Proteins. In: Kragelund, B.B., Skriver, K. (eds) Intrinsically Disordered Proteins. Methods in Molecular Biology, vol 2141. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-0524-0_20

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  • DOI: https://doi.org/10.1007/978-1-0716-0524-0_20

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-0523-3

  • Online ISBN: 978-1-0716-0524-0

  • eBook Packages: Springer Protocols

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