动态模拟下分子空腔结构的时空拓扑特征可视分析

Analyzing molecular cavity is significant in the field of molecular biology and biochemistry. Because of occlusion and dynamics, the analysis of the cavity in the mesoscopic molecules is a great challenge. In order to realize the high efficient visualization and analysis of molecular Cavity in dynamic environment, we intend to take the spatio-temporal topological features of cavity as the breakthrough point. The main research includes the oriented-cavity visualization of molecular structure, dynamic cavity visualization based on topological features, and visual analysis of dynamic cavity. The key scientific issues will be solved, which is the aided analysis of dynamic cavity for domain experts, as well as the high performance of ambient occlusion on large molecules. We aimed at the visualization and interaction oriented-cavity method of biological structure that contain billions of atoms, so as to establish a foundation both in theory and technique for interactively analyzing the cavity structure in biochemistry.

动态模拟下生物分子空腔(Cavity)分析在分子生物学和生物化学领域具有重要的实际意义。由于隐蔽性、动态性等因素，介观级原子数的大分子空腔可视分析面临着巨大挑战。课题拟以Cavity时空拓扑特征为出发点，实现动态环境中分子Cavity的高效感知可视化及分析。通过研究面向Cavity感知的分子结构可视化、基于拓扑特征的动态Cavity可视化和动态Cavity交互式可视化探索，解决分子动态模拟的条件下辅助专家分析Cavity，以及大分子上高性能光照这两个关键科学问题。本课题旨在建立面向Cavity感知的分子结构可视化以及交互方法，为领域专家交互式探索Cavity结构奠定相应的可视化理论和技术基础。

动态模拟下生物分子空腔(Cavity)分析在分子生物学和生物化学领域具有重要的实际意义。由于隐蔽性、动态性等因素，介观级原子数的大分子空腔可视分析面临着巨大挑战。课题以Cavity时空拓扑特征为出发点，实现了动态环境中分子Cavity的高效感知可视化及分析。通过研究面向Cavity感知的分子结构可视化、基于拓扑特征的动态Cavity可视化和动态Cavity交互式可视化探索，解决了分子动态模拟的条件下辅助专家分析Cavity，以及大分子上高性能光照这两个关键科学问题。本课题建立了面向Cavity感知的分子结构可视化以及交互方法，为领域专家交互式探索Cavity结构奠定相应的可视化理论和技术基础。