22,140 research outputs found

    Physics-based visual characterization of molecular interaction forces

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    Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension and intuition are key to accelerate, analyze, and propose modifications to the molecule of interest. Most visualization algorithms help the users by providing an accurate depiction of the spatial arrangement: the atoms involved in inter-molecular contacts. There are few tools that provide visual information on the forces governing molecular docking. However, these tools, commonly restricted to close interaction between atoms, do not consider whole simulation paths, long-range distances and, importantly, do not provide visual cues for a quick and intuitive comprehension of the energy functions (modeling intermolecular interactions) involved. In this paper, we propose visualizations designed to enable the characterization of interaction forces by taking into account several relevant variables such as molecule-ligand distance and the energy function, which is essential to understand binding affinities. We put emphasis on mapping molecular docking paths obtained from Molecular Dynamics or Monte Carlo simulations, and provide time-dependent visualizations for different energy components and particle resolutions: atoms, groups or residues. The presented visualizations have the potential to support domain experts in a more efficient drug or enzyme design process.Peer ReviewedPostprint (author's final draft

    Dynamic Influence Networks for Rule-based Models

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    We introduce the Dynamic Influence Network (DIN), a novel visual analytics technique for representing and analyzing rule-based models of protein-protein interaction networks. Rule-based modeling has proved instrumental in developing biological models that are concise, comprehensible, easily extensible, and that mitigate the combinatorial complexity of multi-state and multi-component biological molecules. Our technique visualizes the dynamics of these rules as they evolve over time. Using the data produced by KaSim, an open source stochastic simulator of rule-based models written in the Kappa language, DINs provide a node-link diagram that represents the influence that each rule has on the other rules. That is, rather than representing individual biological components or types, we instead represent the rules about them (as nodes) and the current influence of these rules (as links). Using our interactive DIN-Viz software tool, researchers are able to query this dynamic network to find meaningful patterns about biological processes, and to identify salient aspects of complex rule-based models. To evaluate the effectiveness of our approach, we investigate a simulation of a circadian clock model that illustrates the oscillatory behavior of the KaiC protein phosphorylation cycle.Comment: Accepted to TVCG, in pres

    Engineering simulations for cancer systems biology

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    Computer simulation can be used to inform in vivo and in vitro experimentation, enabling rapid, low-cost hypothesis generation and directing experimental design in order to test those hypotheses. In this way, in silico models become a scientific instrument for investigation, and so should be developed to high standards, be carefully calibrated and their findings presented in such that they may be reproduced. Here, we outline a framework that supports developing simulations as scientific instruments, and we select cancer systems biology as an exemplar domain, with a particular focus on cellular signalling models. We consider the challenges of lack of data, incomplete knowledge and modelling in the context of a rapidly changing knowledge base. Our framework comprises a process to clearly separate scientific and engineering concerns in model and simulation development, and an argumentation approach to documenting models for rigorous way of recording assumptions and knowledge gaps. We propose interactive, dynamic visualisation tools to enable the biological community to interact with cellular signalling models directly for experimental design. There is a mismatch in scale between these cellular models and tissue structures that are affected by tumours, and bridging this gap requires substantial computational resource. We present concurrent programming as a technology to link scales without losing important details through model simplification. We discuss the value of combining this technology, interactive visualisation, argumentation and model separation to support development of multi-scale models that represent biologically plausible cells arranged in biologically plausible structures that model cell behaviour, interactions and response to therapeutic interventions

    On Regulatory and Organizational Constraints in Visualization Design and Evaluation

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    Problem-based visualization research provides explicit guidance toward identifying and designing for the needs of users, but absent is more concrete guidance toward factors external to a user's needs that also have implications for visualization design and evaluation. This lack of more explicit guidance can leave visualization researchers and practitioners vulnerable to unforeseen constraints beyond the user's needs that can affect the validity of evaluations, or even lead to the premature termination of a project. Here we explore two types of external constraints in depth, regulatory and organizational constraints, and describe how these constraints impact visualization design and evaluation. By borrowing from techniques in software development, project management, and visualization research we recommend strategies for identifying, mitigating, and evaluating these external constraints through a design study methodology. Finally, we present an application of those recommendations in a healthcare case study. We argue that by explicitly incorporating external constraints into visualization design and evaluation, researchers and practitioners can improve the utility and validity of their visualization solution and improve the likelihood of successful collaborations with industries where external constraints are more present.Comment: 9 pages, 2 figures, presented at BELIV workshop associated with IEEE VIS 201

    Exploration of Reaction Pathways and Chemical Transformation Networks

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    For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

    Inviwo -- A Visualization System with Usage Abstraction Levels

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    The complexity of today's visualization applications demands specific visualization systems tailored for the development of these applications. Frequently, such systems utilize levels of abstraction to improve the application development process, for instance by providing a data flow network editor. Unfortunately, these abstractions result in several issues, which need to be circumvented through an abstraction-centered system design. Often, a high level of abstraction hides low level details, which makes it difficult to directly access the underlying computing platform, which would be important to achieve an optimal performance. Therefore, we propose a layer structure developed for modern and sustainable visualization systems allowing developers to interact with all contained abstraction levels. We refer to this interaction capabilities as usage abstraction levels, since we target application developers with various levels of experience. We formulate the requirements for such a system, derive the desired architecture, and present how the concepts have been exemplary realized within the Inviwo visualization system. Furthermore, we address several specific challenges that arise during the realization of such a layered architecture, such as communication between different computing platforms, performance centered encapsulation, as well as layer-independent development by supporting cross layer documentation and debugging capabilities

    Visualization techniques to aid in the analysis of multi-spectral astrophysical data sets

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    This report describes our project activities for the period Sep. 1991 - Oct. 1992. Our activities included stabilizing the software system STAR, porting STAR to IDL/widgets (improved user interface), targeting new visualization techniques for multi-dimensional data visualization (emphasizing 3D visualization), and exploring leading-edge 3D interface devices. During the past project year we emphasized high-end visualization techniques, by exploring new tools offered by state-of-the-art visualization software (such as AVS3 and IDL4/widgets), by experimenting with tools still under research at the Department of Computer Science (e.g., use of glyphs for multidimensional data visualization), and by researching current 3D input/output devices as they could be used to explore 3D astrophysical data. As always, any project activity is driven by the need to interpret astrophysical data more effectively
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