Computational Geometry and Biomolecular Docking

这个项目结合了计算几何和生物学的研究进展。精确和稳健的方法已经发展计算形状和大分子的拓扑结构。复杂的计算方法用于研究分子识别和合理的药物设计。几何工具已经被应用于计算区域、体积、空腔和蛋白质界面，并取得了很大的成功。现在的目标是完成建模和快速计算捆绑口袋形状的重要步骤。这种方法是新颖的，基于形状和互补空间几何建模的最新理论突破。几何方法将与计算蛋白质与底物之间相互作用能量的新方法相结合。主要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.