Abstract The analysis of molecular cavities, which are transport pathways in protein structures, is critical to the understanding of molecular phenomena. However, this work is challenging due to the high complexity and diversity of the macromolecular shapes in dynamic processes. In this paper, we propose a novel multiscale visualization method for visualizing the interaction of protein cavities. We design a series of scales and visualizations of cavities based on both temporal and spatial perspectives to allow domain experts to process their work at any scale of semantic abstraction. These scales demonstrate the chemical and structural properties of cavities and span from a complete protein to a cavity at a specific moment in temporal and spatial dimensions. We also create a continuous interaction space for multiscale applications. Finally, the applicability of our approach is proven through experimental use cases, with cavities in proteins being visualized and analyzed in a focus-and-context manner. Our collaborating domain experts confirmed that our approach is an efficient and reliable method of analyzing cavities with great potential for large dynamic cavity data analysis. Graphic abstract

中文翻译：

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时空多尺度分子腔可视化与视觉分析

摘要 分子腔是蛋白质结构中的运输途径，其分析对于理解分子现象至关重要。然而，由于动态过程中大分子形状的高度复杂性和多样性，这项工作具有挑战性。在本文中，我们提出了一种新的多尺度可视化方法，用于可视化蛋白质腔的相互作用。我们设计了一系列基于时间和空间视角的空腔尺度和可视化，以允许领域专家在任何语义抽象尺度上处理他们的工作。这些尺度展示了空腔的化学和结构特性，并在时间和空间维度的特定时刻从完整的蛋白质跨越到空腔。我们还为多尺度应用程序创建了一个连续的交互空间。最后，我们的方法的适用性通过实验用例得到了证明，蛋白质中的空腔以焦点和上下文的方式进行可视化和分析。我们的合作领域专家证实，我们的方法是一种有效且可靠的腔分析方法，在大型动态腔数据分析方面具有巨大潜力。图形摘要