Julius Parulek

Modeling Terrains and Subsurface Geology

The process of creating terrain and landscape models is important in a variety of computer graphics and visualization applications, from films and computer games, via flight simulators and landscape planning, to scientific visualization and subsurface modelling. Interestingly, the modelling techniques used in this large range of application areas have started to meet in the last years. In this state-of-the-art report, we present two taxonomies of different modelling methods. Firstly we present a data oriented taxonomy, where we divide modelling into three different scenarios: the data-free, the sparse-data and the dense-data scenario. Then we present a workflow oriented taxonomy, where we divide modelling into the separate stages necessary for creating a geological model. We start the report by showing that the new trends in geological modelling are approaching the modelling methods that have been developed in computer graphics. We then give an introduction to the process of geological modelling followed by our two taxonomies with descriptions and comparisons of selected methods. Finally we discuss the challenges and trends in geological modelling.

Visual Cavity Analysis in Molecular Simulations

Molecular surfaces provide a useful mean for analyzing interactions between biomolecules; such as identification and characterization of ligand binding sites to a host macromolecule. We present a novel technique, which extracts potential binding sites, represented by cavities, and characterize them by 3D graphs and by amino acids. The binding sites are extracted using an implicit function sampling and graph algorithms. We propose an advanced cavity exploration technique based on the graph parameters and associated amino acids. Additionally, we interactively visualize the graphs in the context of the molecular surface. We apply our method to the analysis of MD simulations of Proteinase 3, where we verify the previously described cavities and suggest a new potential cavity to be studied.

Illustrative visualization of molecular reactions using omniscient intelligence and passive agents

In this paper we propose a new type of a particle systems, tailored for illustrative visualization purposes, in particular for visualizing molecular reactions in biological networks. Previous visualizations of biochemical processes were exploiting the results of agent‐based modeling. Such modeling aims at reproducing accurately the stochastic nature of molecular interactions. However, it is impossible to expect events of interest happening at a certain time and location, which is impractical for storytelling. To obtain the means of controlling molecular interactions, we propose to govern passive agents with an omniscient intelligence, instead of giving to the agents the freedom of initiating reaction autonomously. This makes it possible to generate illustrative animated stories that communicate the functioning of the molecular machinery. The rendering performance delivers for interactive framerates of massive amounts of data, based on the dynamic tessellation capabilities of modern graphics cards. Finally, we report an informal expert feedback we obtained from the potential users.

Implicit representation of molecular surfaces

Molecular surfaces are an established tool to analyze and to study the evolution and interaction of molecules. One of the most advanced representations of molecular surfaces is called the solvent excluded surface. We present a novel and a simple method for representing the solvent excluded surfaces (SES). Our method requires no precomputation and therefore allows us to vary SES parameters outright. We utilize the theory of implicit surfaces and their CSG operations to compose the implicit function representing the molecular surface locally. This function returns a minimal distance to the SES representation. Additionally, negative values of the implicit function determine that the point lies outside SES whereas positive ones that the point lies inside. We describe how to build this implicit function composed of three types of patches constituting the SES representation. Finally, we propose a method to visualize the iso-surface of the implicit function by means of ray-casting and the set of rendering parameters affecting the overall performance.

Visualization of Biomolecular Structures: State of the Art

Structural properties of molecules are of primary concern in many fields. This report provides a comprehensive overview on techniques that have been developed in the fields of molecular graphics and visualization with a focus on applications in structural biology. The field heavily relies on computerized geometric and visual representations of three-dimensional, complex, large, and time-varying molecular structures. The report presents a taxonomy that demonstrates which areas of molecular visualization have already been extensively investigated and where the field is currently heading. It discusses visualizations for molecular structures, strategies for efficient display regarding image quality and frame rate, covers different aspects of level of detail, and reviews visualizations illustrating the dynamic aspects of molecular simulation data. The report concludes with an outlook on promising and important research topics to enable further success in advancing the knowledge about interaction of molecular structures.

Implicit surfaces for interactive graph based cavity analysis of molecular simulations

Molecular surfaces provide a suitable way to analyze and to study the evolution and interaction of molecules. The analysis is often concerned with visual identification of binding sites of ligands to a host macromolecule. We present a novel technique that is based on implicit representation, which extracts all potential binding sites and allows an advanced 3D visualization of these sites in the context of the molecule. We utilize implicit function sampling strategy to obtain potential cavity samples and graph algorithms to extract arbitrary cavity components defined by simple graphs. Moreover, we propose how to interactively visualize these graphs in the context of the molecular surface. We also introduce a system of linked views depicting various graph parameters that are used to perform a more elaborative study on created graphs.

Visual analysis of biomolecular cavities: state of the art

In this report we review and structure the branch of molecular visualization that is concerned with the visual analysis of cavities in macromolecular protein structures. First the necessary background, the domain terminology, and the goals of analytical reasoning are introduced. Based on a comprehensive collection of relevant research works, we present a novel classification for cavity detection approaches and structure them into four distinct classes: grid‐based, Voronoi‐based, surface‐based, and probe‐based methods. The subclasses are then formed by their combinations. We match these approaches with corresponding visualization technologies starting with direct 3D visualization, followed with non‐spatial visualization techniques that for example abstract the interactions between structures into a relational graph, straighten the cavity of interest to see its profile in one view, or aggregate the time sequence into a single contour plot. We also discuss the current state of methods for the visual analysis of cavities in dynamic data such as molecular dynamics simulations. Finally, we give an overview of the most common tools that are actively developed and used in the structural biology and biochemistry research. Our report is concluded by an outlook on future challenges in the field.

cellVIEW: a tool for illustrative and multi-scale rendering of large biomolecular datasets

In this article we introduce cellVIEW, a new system to interactively visualize large biomolecular datasets on the atomic level. Our tool is unique and has been specifically designed to match the ambitions of our domain experts to model and interactively visualize structures comprised of several billions atom. The cellVIEW system integrates acceleration techniques to allow for real-time graphics performance of 60 Hz display rate on datasets representing large viruses and bacterial organisms. Inspired by the work of scientific illustrators, we propose a level-of-detail scheme which purpose is two-fold: accelerating the rendering and reducing visual clutter. The main part of our datasets is made out of macromolecules, but it also comprises nucleic acids strands which are stored as sets of control points. For that specific case, we extend our rendering method to support the dynamic generation of DNA strands directly on the GPU. It is noteworthy that our tool has been directly implemented inside a game engine. We chose to rely on a third party engine to reduce software development work-load and to make bleeding-edge graphics techniques more accessible to the end-users. To our knowledge cellVIEW is the only suitable solution for interactive visualization of large bimolecular landscapes on the atomic level and is freely available to use and extend.

Continuous Levels-of-Detail and Visual Abstraction for Seamless Molecular Visualization

Molecular visualization is often challenged with rendering of large molecular structures in real time. We introduce a novel approach that enables us to show even large protein complexes. Our method is based on the level‐of‐detail concept, where we exploit three different abstractions combined in one visualization. Firstly, molecular surface abstraction exploits three different surfaces, solvent‐excluded surface (SES), Gaussian kernels and van der Waals spheres, combined as one surface by linear interpolation. Secondly, we introduce three shading abstraction levels and a method for creating seamless transitions between these representations. The SES representation with full shading and added contours stands in focus while on the other side a sphere representation of a cluster of atoms with constant shading and without contours provide the context. Thirdly, we propose a hierarchical abstraction based on a set of clusters formed on molecular atoms. All three abstraction models are driven by one importance function classifying the scene into the near‐, mid‐ and far‐field. Moreover, we introduce a methodology to render the entire molecule directly using the A‐buffer technique, which further improves the performance. The rendering performance is evaluated on series of molecules of varying atom counts.

Interactive visual analysis of temporal cluster structures

Cluster analysis is a useful method which reveals underlying structures and relations of items after grouping them into clusters. In the case of temporal data, clusters are defined over time intervals where they usually exhibit structural changes. Conventional cluster analysis does not provide sufficient methods to analyze these structural changes, which are, however, crucial in the interpretation and evaluation of temporal clusters. In this paper, we present two novel and interactive visualization techniques that enable users to explore and interpret the structural changes of temporal clusters. We introduce the temporal cluster view, which visualizes the structural quality of a number of temporal clusters, and temporal signatures, which represents the structure of clusters over time. We discuss how these views are utilized to understand the temporal evolution of clusters. We evaluate the proposed techniques in the cluster analysis of mixed lipid bilayers.