VIBRATIONAL OPTICAL ACTIVITY--BIOCHEMISTRY APPLICATIONS

蛋白质、多肽的振动光学活性研究的继续 和核酸，重点是振动环的应用 提出了结构分析的二色性(VCD)方法。系统化 与其他光谱数据耦合的VCD数据的解释 将使用基于统计的模型的技术来改进 从这类分子的光谱研究中获得的信息。VCD 中生物分子局域跃迁的手性性质 基电子态和产生的数据显示对 结构变化。开发的统计数据分析算法 蛋白质光谱分析已经证明了一种预测能力 来自光谱的二级结构，在某些情况下比 传统的基于电子CD和FTLR的技术。将所有这些结合在一起 光谱信息可以导致其更可靠的应用。 具体来说，该项目将涉及：1.VCD乐器开发 通过使用步进扫描FTlR技术提高灵敏度。这将是 包括数据库的扩展，以包括1-120中的蛋白质谱 解决方案，避免了换氢的需要。2.细分市场分析 长度、折叠方式和环境对观测光谱的影响。 3.基于结构的神经网络光谱分析 二级结构描述符和环境方面(如折叠 模式)。4.相关的特定蛋白质构象问题的研究 折叠问题。5.模型多肽的光谱特性研究 系统以深入了解更复杂的带状形状的起源 出现在蛋白质光谱和催产素衍生物的应用中。6. 多肽和蛋白质VCD的量子力学理论模拟 Long的近邻相互作用的评估和偶极模拟 范围交互作用。7.特定特性光谱的测定 独特折叠核酸结构的形式。

Continuation of Vibrational Optical Activity studies of proteins, peptides and nucleic acids with an emphasis on applications of vibrational circular dichroism (VCD) to structural analysis are proposed. Systematic interpretation of VCD data coupled to data from other spectroscopic techniques employing statistically based models will be used to refine the information obtainable from spectroscopic studies of such molecules. VCD samples the chiral nature of localized transitions of a biomolecule in its ground electronic state and yields data shown to be highly sensitive to structural variation. Statistical data analysis algorithms developed for protein spectral analysis have demonstrated an ability to predict secondary structure from spectra that in some cases has an advantage over conventional electronic CD and FTlR based techniques. Coupling all of this spectral information can lead to its more reliable application. Specifically the project will entail: 1. VCD instrumental development to improve sensitivity through use of step-scan FTlR techniques. This will include extension of the data base to include protein spectra in 1-120 solution, avoiding the need for deuterium exchange. 2. Analysis of segment length, folding pattern and environmental effects on the observed spectra. 3. Neural network analysis of spectra in terms of structure using both secondary structure descriptors and environmental aspects (such as folding patterns). 4. Study of specific protein conformational problems related to the folding problem. 5. Study of the spectral character of model peptide systems to gain insight into the origin of the more complex bandshapes seen in protein spectra and application to oxytocin derivatives. 6. Theoretical simulation of peptide and protein VCD using quantum mechanical evaluation of near-neighbor interactions and dipolar modeling of long range interactions. 7. Determination of specific characteristic spectral forms for uniquely folded nucleic acid structures.