sMolBoxes: Dataflow Model for Molecular Dynamics Exploration

We present sMolBoxes, a dataflow representation for the exploration and analysis of long molecular dynamics (MD) simulations. When MD simulations reach millions of snapshots, a frame-by-frame observation is not feasible anymore. Thus, biochemists rely to a large extent only on quantitative analysis of geometric and physico-chemical properties. However, the usage of abstract methods to study inherently spatial data hinders the exploration and poses a considerable workload. sMolBoxes link quantitative analysis of a user-defined set of properties with interactive 3D visualizations. They enable visual explanations of molecular behaviors, which lead to an efficient discovery of biochemically significant parts of the MD simulation. sMolBoxes follow a node-based model for flexible definition, combination, and immediate evaluation of properties to be investigated. Progressive analytics enable fluid switching between multiple properties, which facilitates hypothesis generation. Each sMolBox provides quick insight to an observed property or function, available in more detail in the bigBox View. The case studies illustrate that even with relatively few sMolBoxes, it is possible to express complex analytical tasks, and their use in exploratory analysis is perceived as more efficient than traditional scripting-based methods.acceptedVersio

ANALYZA – Vizualizační komponenta – Visilant

Softwarová vizualizační komponenta je nedílnou součástí systému ANALYZA, výrazně ovlivňující jak jeho analytické schopnosti, tak uživatelský komfort. Cílem této softwarové komponenty je poskytnout jednotný systém podporující policejní vyšetřování, který umožní policejním silám přístup, analýzu, vizualizaci a společné sdílení příslušných údajů nebo informací. Frontend systému je složen z komplexních vizualizací na pozadí využívajících různé technologie datové analýzy (integrované analytické operace), které umožňují průzkum, efektivní rozhodování a uvažování o datech způsobem, který je intuitivní a srozumitelný datovým analytikům.The visualization software component is an integral part of the ANALYZA system, significantly influencing both its analytical capabilities and user comfort. The component's goal is to provide a unified system supporting criminal investigation, which will allow police investigators to access, analyze, visualize and share relevant data or information. The system's frontend consists of complex visualizations using various data analysis technologies (integrated analytical operations), which enable research, effective decision-making, and thinking about data intuitively and understandably to data analysts

Multiscale Visual Drilldown for the Analysis of Large Ensembles of Multi-Body Protein Complexes

When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very small subset of them. In this paper, we propose a novel multiscale visual drilldown approach that was designed in tight collaboration with proteomic experts, enabling a systematic exploration of the configuration space. Our approach takes advantage of the hierarchical structure of the data - from the whole ensemble of protein complex configurations to the individual configurations, their contact interfaces, and the interacting amino acids. Our new solution is based on interactively linked 2D and 3D views for individual hierarchy levels. At each level, we offer a set of selection and filtering operations that enable the user to narrow down the number of configurations that need to be manually scrutinized. Furthermore, we offer a dedicated filter interface, which provides the users with an overview of the applied filtering operations and enables them to examine their impact on the explored ensemble. This way, we maintain the history of the exploration process and thus enable the user to return to an earlier point of the exploration. We demonstrate the effectiveness of our approach on two case studies conducted by collaborating proteomic experts

HyperLabels---Browsing of Dense and Hierarchical Molecular 3D Models

International audienceWe present a method for the browsing of hierarchical 3D models in which we combine the typical navigation of hierarchical structures in a 2D environment---using clicks on nodes, links, or icons---with a 3D spatial data visualization. Our approach is motivated by large molecular models, for which the traditional single-scale navigational metaphors are not suitable. Multi-scale phenomena, e. g., in astronomy or geography, are complex to navigate due to their large data spaces and multi-level organization. Models from structural biology are in addition also densely crowded in space and scale. Cutaways are needed to show individual model subparts. The camera has to support exploration on the level of a whole virus, as well as on the level of a small molecule. We address these challenges by employing HyperLabels: active labels that---in addition to their annotational role---also support user interaction. Clicks on HyperLabels select the next structure to be explored. Then, we adjust the visualization to showcase the inner composition of the selected subpart and enable further exploration. Finally, we use a breadcrumbs panel for orientation and as a mechanism to traverse upwards in the model hierarchy. We demonstrate our concept of hierarchical 3D model browsing using two exemplary models from meso-scale biology

Seeing the unseen: Comparison study of representation approaches for biochemical processes in education.

The representations of biochemical processes must balance visual portrayals with descriptive content to be an effective learning tool. To determine what type of representation is the most suitable for education, we designed five different representations of adenosine triphosphate (ATP) synthesis and examined how they are perceived. Our representations consisted of an overview of the process in a detailed and abstract illustrative format, continuous video formats with and without narration, and a combined illustrative overview with dynamic components. The five representations were evaluated by non-experts who were randomly assigned one of them and experts who viewed and compared all five representations. Subsequently, we conducted a focus group on the outcomes of these evaluations, which gave insight into possible explanations of our results, where the non-experts preferred the detailed static representation and found the narrated video least helpful, in contradiction to the experts who favored the narrated video the most

State of the Art of Molecular Visualization in Immersive Virtual Environments

International audienceVisualization plays a crucial role in molecular and structural biology. It has been successfully applied to a variety of tasks, including structural analysis and interactive drug design. While some of the challenges in this area can be overcome with more advanced visualization and interaction techniques, others are challenging primarily due to the limitations of the hardware devices used to interact with the visualized content. Consequently, visualization researchers are increasingly trying to take advantage of new technologies to facilitate the work of domain scientists. Some typical problems associated with classic 2D interfaces, such as regular desktop computers, are a lack of natural spatial understanding and interaction, and a limited field of view. These problems could be solved by immersive virtual environments and corresponding hardware, such as virtual reality head-mounted displays. Thus, researchers are investigating the potential of immersive virtual environments in the field of molecular visualization. There is already a body of work ranging from educational approaches to protein visualization to applications for collaborative drug design. This review focuses on molecular visualization in immersive virtual environments as a whole, aiming to cover this area comprehensively. We divide the existing papers into different groups based on their application areas, and types of tasks performed. Further, we also include a list of available software tools. We conclude the report with a discussion of potential future research on molecular visualization in immersive environments

Multiscale Molecular Visualization

International audienceWe 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