PMID: 7545042Jul 1, 1995Paper

Dynamic modelling of a helical peptide in solution using NMR data: multiple conformations and multi-spin effects

Journal of Biomolecular NMR
J Kemmink, R M Scheek

Abstract

Nuclear Overhauser effect (NOE) measurements on molecules in solution provide information about only the ensemble-averaged properties of these molecules. An algorithm is presented that uses a list of NOEs to produce an ensemble of molecules that on average agrees with these NOEs, taking into account the effect of surrounding spins on the buildup of each NOE ('spin diffusion'). A simplified molecular dynamics simulation on several copies of the molecule in parallel is restrained by forces that are derived directly from differences between calculated and measured NOEs. The algorithm is tested on experimental NOE data of a helical peptide derived from bovine pancreatic trypsin inhibitor.

References

Jan 1, 1991·Annual Review of Biophysics and Biophysical Chemistry·H J Dyson, P E Wright
Jun 5, 1991·Journal of Molecular Biology·M NilgesT A Holak
Jul 5, 1990·Journal of Molecular Biology·A E TordaW F van Gunsteren

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Citations

Nov 3, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jane R Allison, Wilfred F van Gunsteren
Nov 18, 2015·Journal of Chemical Theory and Computation·Simon Olsson, Andrea Cavalli
Dec 24, 2009·Journal of the American Chemical Society·Jane R AllisonMichele Vendruscolo
Jul 27, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Guillaume BouvigniesMartin Blackledge
Nov 19, 2009·Journal of the American Chemical Society·Phineus R L MarkwickMartin Blackledge
Nov 23, 2006·Journal of the American Chemical Society·Joerg GsponerMichele Vendruscolo

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