TU Wien, Wien, Austria.
University of Stuttgart, Stuttgart, Germany.
J Mol Biol. 2019 Mar 15;431(6):1049-1070. doi: 10.1016/j.jmb.2018.09.004. Epub 2018 Sep 15.
We provide a high-level survey of multiscale molecular visualization techniques, with a focus on application-domain questions, challenges, and tasks. We provide a general introduction to molecular visualization basics and describe a number of domain-specific tasks that drive this work. These tasks, in turn, serve as the general structure of the following survey. First, we discuss methods that support the visual analysis of molecular dynamics simulations. We discuss, in particular, visual abstraction and temporal aggregation. In the second part, we survey multiscale approaches that support the design, analysis, and manipulation of DNA nanostructures and related concepts for abstraction, scale transition, scale-dependent modeling, and navigation of the resulting abstraction spaces. In the third part of the survey, we showcase approaches that support interactive exploration within large structural biology assemblies up to the size of bacterial cells. We describe fundamental rendering techniques as well as approaches for element instantiation, visibility management, visual guidance, camera control, and support of depth perception. We close the survey with a brief listing of important tools that implement many of the discussed approaches and a conclusion that provides some research challenges in the field.
我们提供了多尺度分子可视化技术的高级概述,重点关注应用领域的问题、挑战和任务。我们对分子可视化基础知识进行了一般性介绍,并描述了一些驱动这项工作的特定于领域的任务。这些任务反过来又构成了以下调查的总体结构。首先,我们讨论了支持分子动力学模拟的可视化分析的方法。我们特别讨论了可视化抽象和时间聚合。在第二部分中,我们调查了支持 DNA 纳米结构设计、分析和操作的多尺度方法,以及用于抽象、尺度转换、尺度相关建模和导航由此产生的抽象空间的相关概念。在调查的第三部分,我们展示了支持在大型结构生物学组装中进行交互式探索的方法,直到细菌细胞的大小。我们描述了基本的渲染技术以及元素实例化、可见性管理、视觉指导、相机控制和深度感知支持的方法。我们在简要列出实现许多讨论方法的重要工具和结论中结束了调查,该结论提供了该领域的一些研究挑战。