MOLECULAR GRAPHICS, COMPUTER MODELING, AND SEQUENCE ANALYSIS

使用分子图形、计算机建模和序列的目的 分析是为了深入了解大分子或生物结构。 使用分子图形，可以通过计算构建模型， 可能有助于在两个或多个替代解释之间做出决定 生物化学或结构数据。 计算机建模通常对 试图理解生物物理学或其他生物化学关系， 它们与生物结构的关系 序列分析使用 蛋白质的非维氨基酸序列连同傅立叶变换和 分析和其他预测算法，以尝试识别部分 该序列可以具有规则结构。 这些相互关联的计算方法用于外推已知的 为了预测有用的三个结构信息- 维度关系 通常，三维结构信息 是不可用的或实验上难以处理的。 目前，三项研究 进展包括与LSBR，NIAMS合作预测结构 与PSL，DCRT研究生物聚合物的计算机模型; 并与BEIP、NCRR一起创建用于凝胶分析的新软件 电泳 今年取得的进展包括继续进行一项长期研究， 结构和组装的中间丝，这导致了 新出版物。 一项涉及生物聚合物计算机模型的新研究 产生了关于传播机制的新信息，并已提交 出版。 了解凝胶电泳的物理学 导致了另一个出版物。

The purpose of using molecular graphics, computer modeling, and sequence analysis is to gain insight into macromolecular or biological structures. Using molecular graphics, models can be computationally constructed which may be useful in deciding between two or more alternative interpretations of biochemical or structural data. Computer modeling is often important to attempt to understand biophysics or other biochemical relationships, and how these relate to biological structures. Sequence analysis uses the none-dimensional amino acid sequence of proteins together with both Fourier analysis and other predictive algorithms to attempt to identify parts of the sequence which may have a regular structure. These inter-related computational methods are used to extrapolate known structural information for the purpose of predicting useful three- dimensional relationships. Often, three-dimensional structural information is unavailable or experimentally intractable. Three studies currently in progress include collaborations with LSBR, NIAMS to predict the structure of macromolecules; with PSL, DCRT to study computer models of biopolymers; and with BEIP, NCRR to create new software for the analysis of gel electrophoresis. Progress this year has involved continuation of a long-term study of the structure and assembly of intermediate filaments, which has resulted in a new publication. A new study involving computer models of biopolymers has yielded new information on mechanisms for diffusion, and has been submitted for publication. Work on understanding the physics of gel electrophoresis has resulted in another publication.