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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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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