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Parallel Computation of Alpha Complexes for Biomolecules
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5352-1086
BITS Pilani, India.
Indian Institute of Science, Bangalore, India.
2020 (English)In: 36th International Symposium on Computational Geometry (SoCG 2020) / [ed] Sergio Cabello and Danny Z. Chen, Dagstuhl, Germany, 2020, Vol. 164, p. 1-16, article id 17Conference paper, Published paper (Refereed)
Abstract [en]

The alpha complex, a subset of the Delaunay triangulation, has been extensively used as the underlying representation for biomolecular structures. We propose a GPU-based parallel algorithm for the computation of the alpha complex, which exploits the knowledge of typical spatial distribution and sizes of atoms in a biomolecule. Unlike existing methods, this algorithm does not require prior construction of the Delaunay triangulation. The algorithm computes the alpha complex in two stages. The first stage proceeds in a bottom-up fashion and computes a superset of the edges, triangles, and tetrahedra belonging to the alpha complex. The false positives from this estimation stage are removed in a subsequent pruning stage to obtain the correct alpha complex. Computational experiments on several biomolecules demonstrate the superior performance of the algorithm, up to a factor of 50 when compared to existing methods that are optimized for biomolecules.

Place, publisher, year, edition, pages
Dagstuhl, Germany, 2020. Vol. 164, p. 1-16, article id 17
Series
Leibniz International Proceedings in Informatics (LIPIcs), ISSN 1868-8969
Keywords [en]
Delaunay triangulation, parallel algorithms, biomolecules, GPU
National Category
Computer Sciences
Identifiers
URN: urn:nbn:se:liu:diva-179032DOI: 10.4230/LIPIcs.SoCG.2020.17ISBN: 9783959771436 (print)OAI: oai:DiVA.org:liu-179032DiVA, id: diva2:1591716
Conference
36th International Symposium on Computational Geometry (SoCG 2020), June 22-26, 2020
Available from: 2021-09-07 Created: 2021-09-07 Last updated: 2021-12-23Bibliographically approved

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Masood, Talha Bin

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CiteExportLink to record
Permanent link

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Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
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