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Entropy, Fluctuations, and Disordered Proteins
 
 
Article

Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts

1
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) c/Jordi Girona 18-26, 08034 Barcelona, Spain
2
Structural Biology and NMR Laboratory, Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, 2200 Copenhagen, Denmark
3
Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Baldiri Reixac 10, 08028 Barcelona, Spain
4
ICREA, Passeig Lluís Companys 23, 08010 Barcelona, Spain
*
Authors to whom correspondence should be addressed.
Entropy 2019, 21(9), 898; https://doi.org/10.3390/e21090898
Received: 29 June 2019 / Revised: 3 September 2019 / Accepted: 9 September 2019 / Published: 17 September 2019
Bayesian and Maximum Entropy approaches allow for a statistically sound and systematic fitting of experimental and computational data. Unfortunately, assessing the relative confidence in these two types of data remains difficult as several steps add unknown error. Here we propose the use of a validation-set method to determine the balance, and thus the amount of fitting. We apply the method to synthetic NMR chemical shift data of an intrinsically disordered protein. We show that the method gives consistent results even when other methods to assess the amount of fitting cannot be applied. Finally, we also describe how the errors in the chemical shift predictor can lead to an incorrect fitting and how using secondary chemical shifts could alleviate this problem. View Full-Text
Keywords: Bayesian methods; maximum entropy; chemical shifts; intrinsically disordered proteins; protein ensembles; structural modelling; NMR; molecular dynamics Bayesian methods; maximum entropy; chemical shifts; intrinsically disordered proteins; protein ensembles; structural modelling; NMR; molecular dynamics
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MDPI and ACS Style

Crehuet, R.; Buigues, P.J.; Salvatella, X.; Lindorff-Larsen, K. Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts. Entropy 2019, 21, 898. https://doi.org/10.3390/e21090898

AMA Style

Crehuet R, Buigues PJ, Salvatella X, Lindorff-Larsen K. Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts. Entropy. 2019; 21(9):898. https://doi.org/10.3390/e21090898

Chicago/Turabian Style

Crehuet, Ramon, Pedro J. Buigues, Xavier Salvatella, and Kresten Lindorff-Larsen. 2019. "Bayesian-Maximum-Entropy Reweighting of IDP Ensembles Based on NMR Chemical Shifts" Entropy 21, no. 9: 898. https://doi.org/10.3390/e21090898

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