ITR: Computational Geometry for Structural Biology and Bioinformatics

生命最细微的层面取决于分子的几何形状。然而，几何方法在计算生物学中相对不常见，主要是因为将几何计算应用于生物学的困难和未解决的问题。这个项目将通过研究几何表示法和开发新的几何方法来解决这些原因。它将把这些整合到帮助结构生物学家工作的软件中，并与他们目前的工具相结合。主要研究内容包括：1)几何形状的表示和分类；2)几何、物理和统计信息的合成；3)运动的计算和表示；4)用于快速搜索的形状的组织；5)万物的层次结构。这项研究有望揭示一些最重要的尚未解决的生物学难题：蛋白质结构的预测、蛋白质折叠的模拟以及配体与蛋白质对接的分析。这些过程将形式与功能联系在一起。了解它们将为生物学研究的后基因组时代铺平道路，在这个时代，丰富的DNA序列信息得到了相应的几何形状知识的补充。序列和形状将共同提供对所有生命至关重要的生物功能的描述。

Life at its most detailed level depends on the geometric shape of molecules. Nevertheless, geometric methods are relatively uncommon in computational biology, primarily because of difficult and unsolved issues in applying geometric computing to biology. This project will address these causes by investigating geometric representations and developing novel geometric methods. It will incorporate these into software that helps structural biologists with their work and integrates with their current tools. The key research issues include: 1)representation and classification of geometric shape; 2)synthesis of geometric, physical, and statistical information; 3)computation and representation of motion; 4)organization of shapes for rapid searches; and 5) hierarchies for everything.This research is expected to shed light on some of the most important unsolved biological puzzles: prediction of protein structure, simulation of protein folding, and analysis of ligand to protein docking. These processes link form to function. Understanding them will pave the way to a post-genomic era in biological research, in which the wealth of DNA sequence information is complemented by corresponding knowledge of geometric shape. Together, sequence and shape will provide a description of the biological function so critical for all life.