Principal mode analysis and its application to polypeptide vibrations

俄克拉荷马州大学的Ralph惠勒得到了理论和计算化学计划的支持，用于研究主模分析（PMA）的发展，作为模拟多肽振动光谱的计算方法。 惠勒实验室的初步结果表明，PMA分析是一种稳健的新方法，比传统的傅里叶变换技术计算效率更高。 该方法被应用于溶剂化多肽的分子内和分子间振动光谱的模拟，因此，对分子生物学，特别是在生物分子模拟技术领域具有广泛的影响。

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.