THEORETICAL-ANALYSIS OF RESONANCE RAMAN-SPECTRA FROM THE BLUE COPPER PROTEIN AZURIN

Using a time domain methodology, we have simulated low-temperature resonance Raman data from the blue copper protein azurin in an effort to determine an effective harmonic potential surface (relative to the ground-state geometry and normal coordinates) for the 600-nm transition of the blue copper active site. We find that utilization of overtone and combination intensities greatly facilitates the extraction of reliable parameter values. We are able in this manner to obtain accurate results for the linear displacements of the excited-state surface. Quadratic parameters are more difficult to determine; however, some progress in this direction can be made. © 1990 American Chemical Society.