In this CAREER award funded by the Experimental Physical Chemistry Program of the Chemistry Division, de Dios will study NMR chemical shifts in peptides, including the use of Nuclear Overhauser Effect (NOE) structure determinations of Conus peptides, in order to be able to understand the function of biologically important molecules better. Ab initio calculations of chemical shifts will be refined by comparison with known structures and measured shifts from the conotoxin molecules. Two new graduate courses in computational chemistry and in NMR spectrocopy will be introduced into the Georgetown University curriculum. Each course will involve both formal lectures on the underlying concepts and practical training in the techniques.
The relationship between the spectral position of NMR absorption lines and the structure of a molecule in its environment is a powerful tool to help elucidate the three-dimensional atomic arrangement of biologically important molecules. The current project will help create and test this kind of general tool for protein structure refinement. This technique will help determine molecular structures in solution, their natural environment, as opposed to the crystal environments required for X-ray structure determination.
