A Database of Protein Topographic Surfaces from Computational Geometry

这项提议的目标是开发信息学工具来表征表征蛋白质表面的空洞、口袋和隧道，并构建蛋白质表面图的数据库。蛋白质的形态有助于确定蛋白质功能所必需的结合区。了解蛋白质的表面性质是了解与其他蛋白质以及其他小配体相互作用的基础。这样的信息可以提供一种识别活动站点的方法。这些工具不仅通过面积和体积测量生成表面地图，而且还从分子外部测量结合口袋的可达性和表面的纹理。还可以在不同的分辨率级别上计算描述。这项研究通过提供有关分子之间可能相互作用的位置的信息，有可能将结构与功能联系起来。此外，这项工作将为理解蛋白质几何提供教育资源。

The objectives of this proposal are to develop informatics tools to characterize the voids, pockets and tunnels that characterize protein surfaces and to construct a database of protein surface maps. The topographic of the protein helps to define the binding regions essential for the protein's functions. Understanding protein surface properties is basic to understanding interactions with other proteins as well as other small ligands. Such information may provide a way to identify active sites. The tools generate not only the maps of the surface, with area and volume measurement, but also measure the accessibility of binding pockets from the outside of the molecule and the texture of the surfaces. The description can be computed also at different levels of resolution. This research has the potential for linking structure with function by providing information about the possible sites of interaction between and among molecules. In addition, the work will provide an educational resource for understanding protein geometry.