Computational Geometry and Biomolecular Docking

该项目结合了计算几何和生物学的研究进展。计算大分子的形状和拓扑的精确和稳健的方法已经被开发出来。为了研究分子识别和合理的药物设计，人们已经发展了复杂的计算方法。几何工具已经被应用于蛋白质的面积、体积、空穴和界面的计算，并取得了很大的成功。现在的目标是完成绑定口袋形状的建模和快速计算这一重要步骤。这种方法是新颖的，基于最近在形状和互补空间的几何建模方面的理论突破。几何方法将与新可能的计算蛋白质和底物之间相互作用能量的方法相结合。主要的重点是为合理探索蛋白质中的底物和药物结合口袋提供准确和有效的计算工具，并帮助合理的药物设计。

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.