VIBRATIONS, STRUCTURE & DYNAMICS OF BIOMACROMOLECULES

这项研究的长期目标是提供有效的 振动光谱学测定方法 复杂生物大分子的构象结构和性质 尤其是膜双层中的脂类和 多肽和蛋白质。构象的重要作用 异构性在决定生物功能和活性方面很好 为这些系统建立的。然而，目前大多数方法 可用于分析构象方面的光谱 是为小分子而开发的，对于 与生物相关的那种非常大的分子。 这项工作的重点将是找到新的量化方法 分析其极其复杂的红外和拉曼光谱 生物大分子。 具体调查专题包括：(一) 确定构象的简化计算方法 来自无序系统光谱的统计；(Ii)数值 确定集合平均描述的方法 构象无序系统的模式及其估计 这些模式的空间局部化程度；(Iii)方法 从结构的角度解释一个光谱的特征 由等高线组成，而不是由单独的带子组成；(Iv)计算机 旨在帮助非专业人员进行正常操作的计划 协调计算也是为了促进交流 法向坐标数据；(V)构象研究 脂双层、简单多肽的结构和动力学 无规构象和球状蛋白；(Vi)拉曼 相关低频振动的光谱研究 在双层中具有大范围、大幅度、协同运动， 多肽和蛋白质。

The long term objective of this research is to provide effective vibrational-spectroscopic methods for determining the conformational structure and properties of complex biomolecules and, in particular, those of lipids in membrane bilayers and of polypeptides and proteins. The vital role of conformational isomerism in determining biological function and activity is well established for these systems. However, most methods currently available for analyzing spectra in terms of conformation have been developed for small molecules and are ineffective for the very large molecules of the kind that are biologically relevant. The focus of this work will be to find new quantitative ways to analyze the enormously complex infrared and Raman spectra of biomacromolecules. Specific topics for investigation include the following: (i) simplified computational methods for determining conformational statistics from the spectrum of a disordered system; (ii) numerical methods for determining ensemble-averaged descriptions of the modes of a conformationally disordered system and estimates of the degree of spacial localization of these modes; (iii) methods for interpreting in terms of structure a spectrum whose features consist of contours rather than individual bands; (iv) a computer program designed to aid nonspecialists to carry out normal coordinate calculations and also to promote the exchange of normal coordinate data; (v) studies on the conformational structure and dynamics of lipid bilayers, simple polypeptides in random conformations, and globular proteins; (vi) Raman spectroscopic studies of the low-frequency vibrations associated with long range, large amplitude, cooperative motion in bilayers, polypeptides, and proteins.