ITR: Computational Geometry for Structural Biology and Bioinformatics

ITR：结构生物学和生物信息学的计算几何

• 批准号: 0086013
• 负责人: Herbert Edelsbrunner
• 金额: $ 722.22万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-09-15 至 2007-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0086013&HistoricalAwards=false
• 关键词: ITR; Computational; Geometry; Structural; Biology

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.

生命在其最精细的层面上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中存在困难和未解决的问题。 这个项目将通过研究几何表示和开发新的几何方法来解决这些原因。它将把这些整合到软件中，帮助结构生物学家完成他们的工作，并与他们目前的工具集成。 主要研究问题包括：1）几何形状的表示和分类; 2）几何、物理和统计信息的综合; 3）运动的计算和表示; 4）快速搜索的形状组织; 5）一切事物的层次结构。这项研究有望揭示一些最重要的未解决的生物学难题：蛋白质结构预测、蛋白质折叠模拟、蛋白质对接配体分析。 这些过程将形式与功能联系起来。 理解它们将为生物研究的后基因组时代铺平道路，在这个时代，DNA序列信息的丰富性将得到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。