22,140 research outputs found
Physics-based visual characterization of molecular interaction forces
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
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
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
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
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
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
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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