Principal mode analysis and its application to polypeptide vibrations

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Ralph Wheeler of the University of Oklahoma is supported by the Theoretical and Computational Chemistry program for research on the development of principal mode analysis (PMA) as a computational method for simulating the vibrational spectra of polypeptides. Preliminary results from Wheeler's lab show that PMA analysis is a robust new method that is more computationally efficient than traditional Fourier transform techniques. The method is being applied to the simulation of intra- and inter-molecular vibrational spectra of solvated polypeptides and, thus, has a broad impact on molecular biology, particular in the area of biomolecular simulation techniques.