Seamless Visual Abstraction of Molecular Surfaces

Julius Parulek, Timo Ropinski, Ivan Viola
Seamless Visual Abstraction of Molecular Surfaces
In SCCG 2013 - 29th Proceedings Spring conference on Computer Graphics, pages 120-127. May 2013.
[Paper]

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Abstract

Molecular visualization is often challenged with rendering of large sequences of molecular simulations in real time. We introduce a novel approach that enables us to show even large protein complexes over time in real-time. Our method is based on the level-ofdetail concept, where we exploit three different molecular surface models, solvent excluded surface (SES), Gaussian kernels and van der Waals spheres combined in one visualization. We introduce three shading levels that correspond to their geometric counterparts and a method for creating seamless transition between these representations. The SES representation with full shading and added contours stands in focus while on the other side a sphere representation with constant shading and without contours provide the context. 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.

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BibTeX

@inproceedings{Viola_Ivan_2013_SVA,
  title =      "Seamless Visual Abstraction of Molecular Surfaces",
  author =     "Julius Parulek and Timo Ropinski and Ivan Viola",
  year =       "2013",
  abstract =   "Molecular visualization is often challenged with rendering
               of large sequences of molecular simulations in real time. We
               introduce a novel approach that enables us to show even
               large protein complexes over time in real-time. Our method
               is based on the level-ofdetail concept, where we exploit
               three different molecular surface models, solvent excluded
               surface (SES), Gaussian kernels and van der Waals spheres
               combined in one visualization. We introduce three shading
               levels that correspond to their geometric counterparts and a
               method for creating seamless transition between these
               representations. The SES representation with full shading
               and added contours stands in focus while on the other side a
               sphere representation with constant shading and without
               contours provide the context. 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.",
  month =      may,
  booktitle =  "SCCG 2013 - 29th Proceedings Spring conference on Computer
               Graphics",
  editor =     "Roman Durikovi\v{c}, Holly Rushmeier",
  isbn =       "978-80-223-3377-1",
  location =   "Smolenice, Slovak Republic",
  organization = "Comenius University, Bratislava",
  publisher =  "ACM Publishing House",
  series =     " SCCG '13",
  pages =      "120--127",
  keywords =   "Implicit Surfaces,  Level-of-detail, Visualization of
               Molecular Surfaces",
  URL =        "https://www.cg.tuwien.ac.at/research/publications/2013/Viola_Ivan_2013_SVA/",
}