Principal mode analysis and its application to polypeptide vibrations

University Of Oklahoma Norman Campus, Norman OK

Investigators

Abstract

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.