title: On the use of time-averaging restraints when deriving biomolecular structure from ³J-coupling values obtained from NMR experiments.
abstract: Deriving molecular structure from [Formula: see text]-couplings obtained from NMR experiments is a challenge due to (1) the uncertainty in the Karplus relation [Formula: see text] connecting a [Formula: see text]-coupling value to a torsional angle [Formula: see text], (2) the need to account for the averaging inherent to the measurement of [Formula: see text]-couplings, and (3) the sampling road blocks that may emerge due to the multiple-valuedness of the inverse function [Formula: see text] of the function [Formula: see text]. Ways to properly handle these issues in structure refinement of biomolecules are discussed and illustrated using the protein hen egg white lysozyme as example.
authors.affiliation: Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QR, UK.
authors.forename: Lorna J
authors.initials: LJ
authors.lastname: Smith
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.
authors.forename: Wilfred F
authors.initials: WF
authors.lastname: van Gunsteren
authors.affiliation: Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, 70569, Stuttgart, Germany. hansen@itt.uni-stuttgart.de.
authors.forename: Niels
authors.initials: N
authors.lastname: Hansen
mesh_terms: D000465:Algorithms; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods
keywords: Conformational dynamics; Force field; Nuclear magnetic resonance; Statistical mechanics; Structure refinement