Visual Analysis of Protein-Ligand Interactions

在过去的几年里，蛋白质结构的可视化分析已经在几个项目中进行了研究。虽然分子结构是相关的，但为了了解蛋白质的相互作用，有必要关注相互作用伙伴并考虑它们的物理化学性质。因此，在这个研究项目中，我们计划通过关注这些特性来实现对最先进的模拟中捕获的蛋白质-配体相互作用的可视化分析。主要目标是让蛋白质设计者更容易获得这些依赖时间的数据集，并帮助他们开发能够实现更有效交互的适应。特别是，我们将开发新的可视化技术，通过抽象表示和结构嵌入来传达相关属性。我们将进一步开发这些技术，用于不同交互的可视比较，最终使我们能够开发以领域为中心的沉浸式视觉分析方法。我们将与领域专家一起评估我们的方法，以确保它们对蛋白质-配体相互作用的可视化分析的有效性。

The visual analysis of protein structures has been researched in several projects within the past few years. While molecular structures are relevant, it is necessary to focus on both interaction partners and to also take into account their physico-chemical properties in order to understand protein interactions. Thus, within this research project, we plan to enable the visual analysis of protein-ligand interactions as captured in state-of-the-art simulations by focusing on these properties. The main goal is to make these time-dependent data sets better accessible for protein designers, and help them to develop adaptions that enable a more efficient interaction. In particular we will develop novel visualization techniques which convey the relevant properties by means of abstract representations as well as structural embeddings. We will further develop these techniques for a visual comparison of different interactions, which eventually enable us to develop domain-centered immersive visual analytics approaches. We will evaluate our methods together with domain experts in order to ensure their effectiveness for the visual analysis of protein-ligand interactions.