title: Ensemble Calculation for Intrinsically Disordered Proteins Using NMR Parameters.
abstract: Intrinsically disordered proteins (IDPs) perform their function despite their lack of well-defined tertiary structure. Residual structure has been observed in IDPs, commonly described as transient/dynamic or expressed in terms of fractional populations. In order to understand how the protein primary sequence dictates the dynamic and structural properties of IDPs and in general to understand how IDPs function, atomic-level descriptions are needed. Nuclear magnetic resonance spectroscopy provides information about local and long-range structure in IDPs at amino acid specific resolution and can be used in combination with ensemble descriptions to represent the dynamic nature of IDPs. In this chapter we describe sample-and-select approaches for ensemble modelling of local structural propensities in IDPs with specific emphasis on validation of these ensembles.
authors.affiliation: IBS, University Grenoble Alpes, 38044, Grenoble, France.|IBS, CNRS, 38044, Grenoble, France.|IBS, CEA, 38044, Grenoble, France.
authors.forename: Jaka
authors.initials: J
authors.lastname: Kragelj
authors.affiliation: IBS, University Grenoble Alpes, 38044, Grenoble, France.|IBS, CNRS, 38044, Grenoble, France.|IBS, CEA, 38044, Grenoble, France.
authors.forename: Martin
authors.initials: M
authors.lastname: Blackledge
authors.affiliation: IBS, University Grenoble Alpes, 38044, Grenoble, France. malene.ringkjobing-jensen@ibs.fr.|IBS, CNRS, 38044, Grenoble, France. malene.ringkjobing-jensen@ibs.fr.|IBS, CEA, 38044, Grenoble, France. malene.ringkjobing-jensen@ibs.fr.
authors.forename: Malene Ringkjøbing
authors.initials: MR
authors.lastname: Jensen
mesh_terms: D064267:Intrinsically Disordered Proteins / Q000737:chemistry*; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation
chemical_list: D064267:Intrinsically Disordered Proteins
keywords: Conformational ensembles; Dynamics; Experimental validation; Structure