Three dimensional structure elucidation with COSMOS-NMR force field
The dissertation presented here stands in direct relationship to the topic of structure determination with NMR (nuclear magnetic resonance) parameters. In this work, the first general method for direct 3D-structure refinement using NMR magnetic shielding is introduced. This method is applicable for both solutions and solid states. The structure of a pseudotripeptide zinc complex in solution could be predicted, using the method. Furthermore, the proton positions of D-mannitol in the solid state were determined using crystal simulations, and the structure of a silk model was refined.