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A General Illumination Model for Molecular Visualization
VIRVIG Group, Universitat Politècnica de Catalunya, Barcelona, Spain.
VIRVIG Group, Universitat Politècnica de Catalunya, Barcelona, Spain.
VIRVIG Group, Universitat Politècnica de Catalunya, Barcelona, Spain.
Visual Computing Group, Ulm University, Ulm, Germany.ORCID iD: 0000-0002-7857-5512
2018 (English)In: Computer Graphics Forum (Proceedings of EuroVis 2018), Vol. 37, no 3, p. 367-378Article in journal (Refereed) Published
Abstract [en]

Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom‐based representations are the Space‐filling, the Solvent Excluded Surface, the Balls‐and‐Sticks, and the Licorice models. While each of these representations has its individual benefits, when applied to large‐scale models spatial arrangements can be difficult to interpret when employing current visualization techniques. In the past it has been shown that global illumination techniques improve the perception of molecular visualizations; unfortunately existing approaches are tailored towards a single visual representation. We propose a general illumination model for molecular visualization that is valid for different representations. With our illumination model, it becomes possible, for the first time, to achieve consistent illumination among all atom‐based molecular representations. The proposed model can be further evaluated in real‐time, as it employs an analytical solution to simulate diffuse light interactions between objects. To be able to derive such a solution for the rather complicated and diverse visual representations, we propose the use of regression analysis together with adapted parameter sampling strategies as well as shape parametrization guided sampling, which are applied to the geometric building blocks of the targeted visual representations. We will discuss the proposed sampling strategies, the derived illumination model, and demonstrate its capabilities when visualizing several dynamic molecules.

Place, publisher, year, edition, pages
Wiley-Blackwell Publishing Inc., 2018. Vol. 37, no 3, p. 367-378
National Category
Medical Biotechnology (with a focus on Cell Biology (including Stem Cell Biology), Molecular Biology, Microbiology, Biochemistry or Biopharmacy)
Identifiers
URN: urn:nbn:se:liu:diva-152559DOI: 10.1111/cgf.13426ISI: 000438024300033Scopus ID: 2-s2.0-85050306430OAI: oai:DiVA.org:liu-152559DiVA, id: diva2:1261293
Available from: 2018-11-06 Created: 2018-11-06 Last updated: 2018-11-14Bibliographically approved

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Ropinski, Timo

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CiteExportLink to record
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  • apa
  • harvard1
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