Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 47, Pages 26030-26039Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03114h
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Funding
- Ministerio de Economia y Competitividad [CTQ2012-33324]
- Generalitat de Catalunya [2009SGR01472]
- Ministerio de Economia y Competitividad
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We present a method based on the maximum entropy principle that can re-weight an ensemble of protein structures based on data from residual dipolar couplings (RDCs). The RDCs of intrinsically disordered proteins (IDPs) provide information on the secondary structure elements present in an ensemble; however even two sets of RDCs are not enough to fully determine the distribution of conformations, and the force field used to generate the structures has a pervasive influence on the refined ensemble. Two physics-based coarse-grained force fields, Profasi and Campari, are able to predict the secondary structure elements present in an IDP, but even after including the RDC data, the re-weighted ensembles differ between both force fields. Thus the spread of IDP ensembles highlights the need for better force fields. We distribute our algorithm in an open-source Python code.
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