Integrating cluster formation and cluster evaluation in interactive visual analysis

Cluster analysis is a popular method for data investigation where data items are structured into groups called clusters. This analysis involves two sequential steps, namely cluster formation and cluster evaluation. In this paper, we propose the tight integration of cluster formation and cluster evaluation in interactive visual analysis in order to overcome the challenges that relate to the black-box nature of clustering algorithms. We present our conceptual framework in the form of an interactive visual environment. In this realization of our framework, we build upon general concepts such as cluster comparison, clustering tendency, cluster stability and cluster coherence. Additionally, we showcase our framework on the cluster analysis of mixed lipid bilayers

Procedural function-based modelling of volumetric microstructures

We propose a new approach to modelling heterogeneous objects containing internal volumetric structures with size of details orders of magnitude smaller than the overall size of the object. The proposed function-based procedural representation provides compact, precise, and arbitrarily parameterised models of coherent microstructures, which can undergo blending, deformations, and other geometric operations, and can be directly rendered and fabricated without generating any auxiliary representations (such as polygonal meshes and voxel arrays). In particular, modelling of regular lattices and cellular microstructures as well as irregular porous media is discussed and illustrated. We also present a method to estimate parameters of the given model by fitting it to microstructure data obtained with magnetic resonance imaging and other measurements of natural and artificial objects. Examples of rendering and digital fabrication of microstructure models are presented

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

Molecular simulations and visualization: introduction and overview

Here we provide an introduction and overview of current progress in the field of molecular simulation and visualization, touching on the following topics: (1) virtual and augmented reality for immersive molecular simulations; (2) advanced visualization and visual analytic techniques; (3) new developments in high performance computing; and (4) applications and model building

Dual analysis of DNA microarrays

Microarray data represents the expression levels of genes for different samples and for different conditions. It has been a central topic in bioinformatics research for a long time already. Researchers try to discover groups of genes that are responsible for specific biological processes. Statistical analysis tools and visualizations have been widely used in the analysis of microarray data. Researchers try to build hypotheses on both the genes and the samples. Therefore,such analyses require the joint exploration of the genes and the samples. However, current methods in interactive visual analysis fail to provide the necessary mechanisms for this joint analysis. In this paper, we propose an interactive visual analysis framework that enables the dual analysis of the samples and the genes through the use of integrated statistical tools. We introduce a set of specialized views and a detailed analysis procedure to describe the utilization of our framework

Interactively illustrating polymerization using three-level model fusion

Background: Research in cell biology is steadily contributing new knowledge about many aspects of physiological processes, both with respect to the involved molecular structures as well as their related function. Illustrations of the spatio-temporal development of such processes are not only used in biomedical education, but also can serve scientists as an additional platform for in-silico experiments. Results: In this paper, we contribute a new, three-level modeling approach to illustrate physiological processes from the class of polymerization at different time scales. We integrate physical and empirical modeling, according to which approach best suits the different involved levels of detail, and we additionally enable a form of interactive steering, while the process is illustrated. We demonstrate the suitability of our approach in the context of several polymerization processes and report from a first evaluation with domain experts. Conclusion: We conclude that our approach provides a new, hybrid modeling approach for illustrating the process of emergence in physiology, embedded in a densely filled environment. Our approach of a complementary fusion of three systems combines the strong points from the different modeling approaches and is capable to bridge different spatial and temporal scales