Principal mode analysis and its application to polypeptide vibrations

主模态分析及其在多肽振动中的应用

• 批准号: 0413965
• 负责人: Ralph Wheeler
• 金额: --
• 依托单位: University of Oklahoma Norman Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-05-15 至 2007-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0413965&HistoricalAwards=false
• 关键词: Principal; mode; analysis; its; application

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.

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。