Computational Geometry and Biomolecular Docking

计算几何和生物分子对接

• 批准号: 9712088
• 负责人: Herbert Edelsbrunner
• 金额: $ 11.5万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-08-15 至 2001-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9712088&HistoricalAwards=false
• 关键词: Computational; Geometry; Biomolecular; Docking

This project combines research developments in computational geometry and biology. Accurate and robust methods have been developed for computing shapes and topologies of macromolecules. Complex computational methods have been developed for studying molecular recognition and rational drug design. Geometric tools have been applied to compute areas, volumes, cavities, and interfaces in proteins with a high degree of success. The goal now is to accomplish the important step of modeling and rapidly computing the shape of binding pockets. This approach is novel and based on a recent theoretical breakthrough in the geometric modeling of shape and complementary space. The geometric methods will be combined with newly possible methods for computing interaction energetics between proteins and substrates. The primary focus is on providing accurate and efficient computational tools for the rational exploration of substrate and drug binding pockets in proteins, and aiding rational drug design.

该项目结合了计算几何学和生物学的研究进展。 已经开发了精确和鲁棒的方法来计算大分子的形状和拓扑结构。 复杂的计算方法已经被开发用于研究分子识别和合理的药物设计。 几何工具已被应用于计算面积，体积，空腔，并在蛋白质的界面具有高度的成功。 现在的目标是完成建模和快速计算绑定口袋的形状的重要步骤。 这种方法是新颖的，基于最近的理论突破的形状和互补空间的几何建模。 几何方法将结合新的可能的方法计算蛋白质和底物之间的相互作用能量。 主要的重点是提供准确和有效的计算工具，合理的探索底物和药物结合口袋蛋白质，并协助合理的药物设计。