INFRARED SPECTROSCOPY OF AMYLOID

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 了解凝聚相的分子结构和动力学是化学家的主要目标。红外（IR）光谱是一种通过分析特征吸收带来研究物质结构的强大技术。激光技术和超快非线性红外光谱学的最新进展使研究人员能够获得凝聚相系统的有价值的结构和动力学信息。我们的一个研究小组的重点是凝聚相光谱的理论和模拟。利用SDSC的设施，以前的工作使我们能够修改GROMACS代码，以动态输出频率轨迹，用于四聚体肽束CD 3-zeta的酰胺-I光谱计算。我们正在扩展我们已经开发的方法来研究伴随淀粉样蛋白聚集的光谱特征。TeraGrid站点提供的大型快速计算环境将有助于计算和理解淀粉样蛋白单体/聚集体的FT-IR和2D-IR光谱。此外，我们目前正在开发一个输出数据处理的瞬时线型计算和扩展我们的方法耦合发色团系统。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Understanding the molecular structure and dynamics of condensed phases is a major goal of chemists. Infrared (IR) spectroscopy is a powerful technique used to study the structures of substances via analysis of characteristic absorption bands. Recent advances in laser techniques and ultrafast nonlinear IR spectroscopy enable researchers to obtain valuable structural and dynamic information on systems in the condensed phase. One of our research groups focuses is the theory and simulation of condensed phase spectroscopy. Previous work utilizing the facility at SDSC has allowed us to modify the GROMACS code to output frequency trajectories on-the-fly for the amide-I spectra calculation of a tetrameric peptide bundle, CD3-zeta. We are extending the method we have developed to investigate the spectral signature accompanying the amyloid aggregation. Large and fast computational environments provided by the TeraGrid sites will facilitate the computation and understanding of FT-IR and 2D-IR spectra of amyloid monomer/aggregates. In addition, we are currently developing an output data manipulation for instantaneous lineshape calculation and extending our methodology to coupled-chromophore systems.