INFRARED SPECTROSCOPY OF AMYLOID

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 了解凝聚相的分子结构和动力学是化学家的主要目标。红外光谱是通过分析特征吸收带来研究物质结构的一种强有力的技术。激光技术和超快非线性红外光谱的最新进展使研究人员能够获得关于凝聚相系统的有价值的结构和动力学信息。凝聚相光谱的理论与模拟是我们课题组的研究重点之一。之前在SDSC利用这一设施所做的工作使我们能够修改GROMACS代码，以实时输出四聚肽束CD3-Zeta的酰胺-I光谱计算的频率轨迹。我们正在扩展我们开发的方法来研究伴随淀粉样蛋白聚集的光谱特征。TeraGrid网站提供的大型快速计算环境将有助于计算和了解淀粉样单体/聚集体的FT-IR和2D-IR光谱。此外，我们目前正在开发一种用于瞬时线形计算的输出数据操作，并将我们的方法扩展到耦合发色团系统。

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.