title: NMR-based modeling and refinement of protein 3D structures.
abstract: NMR is a well-established method to characterize the structure and dynamics of biomolecules in solution. High-quality structures can now be produced thanks to both experimental advances and computational developments that incorporate new NMR parameters and improved protocols and force fields in the structure calculation and refinement process. In this chapter, we give a short overview of the various types of NMR data that can provide structural information, and then focus on the structure calculation methodology itself. We discuss and illustrate with tutorial examples "classical" structure calculation, refinement, and structure validation approaches.
authors.affiliation: Department of Structural Biology, VIB Structural Biology Brussels, Vrije Universiteit Brussel, Pleinlaan 2, B-1050, Brussels, Belgium.
authors.forename: Wim F
authors.initials: WF
authors.lastname: Vranken
authors.forename: Geerten W
authors.initials: GW
authors.lastname: Vuister
authors.forename: Alexandre M J J
authors.initials: AM
authors.lastname: Bonvin
mesh_terms: D030562:Databases, Protein; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results; D012984:Software; D014867:Water / Q000737:chemistry
chemical_list: D011506:Proteins; D014867:Water