VIBRATIONS, STRUCTURE & DYNAMICS OF BIOMACROMOLECULES

这项研究的长期目标是提供有效的 振动光谱法测定 复杂生物分子的构象结构和性质 特别是膜双层中的脂质和 多肽和蛋白质。 构象的重要作用 异构体在生物学功能和活性测定中有很好应用 为这些系统建立。 目前，大多数方法 可用于分析光谱的构象方面有 是为小分子开发的， 非常大的分子，这类分子与生物学相关。 这项工作的重点将是找到新的定量方法， 分析极其复杂的红外和拉曼光谱， 生物大分子 调查的具体主题包括：（i） 确定构象的简化计算方法 从无序系统的频谱统计;（ii）数值 用于确定系统的整体平均描述的方法 模式的构象无序系统和估计 这些模式的空间局部化程度;（iii） 从结构的角度解释光谱， 由轮廓而不是单个条带组成;（iv）计算机 帮助非专业人员进行正常工作的计划 协调计算，并促进 正常坐标数据;（v）构象研究 脂质双层的结构和动力学， 随机构象和球状蛋白质;（vi）拉曼 低频振动的光谱研究 具有长距离、大振幅、双层协同运动， 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.