DYNAMIC MODELING OF A HELICAL PEPTIDE IN SOLUTION USING NMR DATA - MULTIPLE CONFORMATIONS AND MULTI-SPIN EFFECTS

Nuclear Overhauser effect (NOE) measurements on molecules in solution provide information about only the ensemble-averaged properties of the se molecules. An algorithm is presented that uses a list of NOEs to pr oduce 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 simulati on on several copies of the molecule in parallel is restrained by forc es that are derived directly from differences between calculated and m easured NOEs. The algorithm is tested on experimental NOE data of a he lical peptide derived from bovine pancreatic trypsin inhibitor.