Magnetic Resonance Elucidation of Molecule/Macromolecule Interaction Stereochemistry
Abstract
We continue to make significant progress in the development of software for: simulating accurate theoretically NOESY spectra based on model structures, motional assumptions, and experimental parameters; the statistical comparison of model-dependent calculated spectra and experimental data; and the automated extraction of experimental constraints from raw NOESY data. The latter program (DISCON) has been tested using data for a rigid steroid model (in both the small molecule and slow tumbling regime) and simulated data for both a B- deoxyribonucleic acids and peptide structure. It is currently being used to refine the structures of : gonadotropin-releasing hormone analogs, several peptide macrolide antibiotics, yeast alpha-factor and small neuropeptides in micelle-associated states, and endothelin (a 21mer bisdisulfide vasoconstrictor produced in the endothelium of the vasculature). Nuclear magnetic resonance, Molecular recognition, NOESY spectral simulation, Structure refinement, Software development, Biochemistry.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 30, 1990
- Accession Number
- ADA221444
Entities
People
- Niels H. Andersen
Organizations
- University of Washington