生物大分子可视化技术综述

Survey on Visualization of Biomacromolecule

生物大分子,如蛋白质、核酸,影响着生命体的微观行为,直接决定了物种的生命功能.生物大分子可视化技术,对分子生物学和生物化学领域具有重要的研究意义,是计算机辅助药物设计的重要研究方向.文中对近年来生物大分子可视化进行深入的分析.首先从分子结构的空间形态定义出发,概述分子骨架、表面、空腔3种基本空间形态的概念和可视化方法;然后论述近年来大规模生物分子场景可视化技术,包括分子组装、多细节层次和GPU加速;再阐述动态分子可视分析技术,包括分子轨迹和空腔可视分析,进而介绍面向虚拟现实的生物分子可视化交互技术;最后,总结生物大分子可视化研究面临的挑战,并对其未来发展趋势进行展望.

Biomacromolecules,such as proteins and nucleic acids,affect the microscopic behavior of beings and directly determine the life functions of species.The visualization technology of biomacromolecule structure has large significance in the field of molecular biology and biochemistry,and is an important re-search direction of computer-aided drug design.In this paper,the visualization of biomacromolecule struc-ture in recent years is deeply investigated and analyzed.First of all,the concept of molecular skeleton,sur-face and cavity and the basic visualization methods are summarized based on the definition of molecular spatial morphology.Secondly,the recent large-scale visualization technologies of biomolecule scene,in-cluding molecular assembly,LOD and GPU acceleration,are discussed.Thirdly,the visual analysis tech-niques of dynamic molecular structure are shown,which includes visual analysis of molecular trajectories and dynamic cavities.Then,the visual interaction technologies of biomolecules for virtual reality is intro-duced.Finally,the challenges faced by the visualization of biomacromolecular structures are summarized,and the future development trend is prospected.