I am using the pseudocontact shifts that occur in the NMR spectrum of a paramagnetic complex to try to define the structure of the complex. In the first stage of the project, it is necessary to assign the spectra of the diamagnetic and paramagnetic systems, in order to obtain experimental constraints to be used in molecular simulations. The system is a complex of DNA and a drug, chromomycin, bound to a single divalent metal ion (cobalt or zinc). The assignment has been almost completed now, and I will soon be moving in to the next stage of developing the simulation protocol. The facilities and staff of the Computer Graphics Laboratory have been extremely helpful during this project. I have utilized the graphics system for studying the structure of a similar complex derived by traditional NMR techniques (NOE). I have used it to understand and rationalize the orientation of the observed magnetic susceptibility tensor in the molecule. I have demonstrated the range of shifts and expected precision in figures, transparencies and slides generated from the graphics system. I have made use of programs available on the NeXT computers for depicting dipolar shift tensors and energy functions.
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