liu.seSök publikationer i DiVA
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Visualization of Large Molecular Trajectories
ViRVIG Group, UPC Barcelona, Barcelona, Spain.
Visual Computing Group, U. Ulm, Ulm, Germany.
Visual Computing Group, U. Ulm, Ulm, Germany.ORCID-id: 0000-0002-7857-5512
Masaryk University, Brno, Czech Republic.
Visa övriga samt affilieringar
2019 (Engelska)Ingår i: IEEE Transactions on Visualization and Computer Graphics, ISSN 1077-2626, E-ISSN 1941-0506, Vol. 25, nr 1, s. 987-996Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The analysis of protein-ligand interactions is a time-intensive task. Researchers have to analyze multiple physico-chemical properties of the protein at once and combine them to derive conclusions about the protein-ligand interplay. Typically, several charts are inspected, and 3D animations can be played side-by-side to obtain a deeper understanding of the data. With the advances in simulation techniques, larger and larger datasets are available, with up to hundreds of thousands of steps. Unfortunately, such large trajectories are very difficult to investigate with traditional approaches. Therefore, the need for special tools that facilitate inspection of these large trajectories becomes substantial. In this paper, we present a novel system for visual exploration of very large trajectories in an interactive and user-friendly way. Several visualization motifs are automatically derived from the data to give the user the information about interactions between protein and ligand. Our system offers specialized widgets to ease and accelerate data inspection and navigation to interesting parts of the simulation. The system is suitable also for simulations where multiple ligands are involved. We have tested the usefulness of our tool on a set of datasets obtained from protein engineers, and we describe the expert feedback.

Ort, förlag, år, upplaga, sidor
Institute of Electrical and Electronics Engineers (IEEE), 2019. Vol. 25, nr 1, s. 987-996
Nyckelord [en]
Molecular visualization, simulation inspection, long trajectories
Nationell ämneskategori
Medicinsk bioteknologi (med inriktning mot cellbiologi (inklusive stamcellsbiologi), molekylärbiologi, mikrobiologi, biokemi eller biofarmaci)
Identifikatorer
URN: urn:nbn:se:liu:diva-152557DOI: 10.1109/TVCG.2018.2864851PubMedID: 30207955Scopus ID: 2-s2.0-85053116654OAI: oai:DiVA.org:liu-152557DiVA, id: diva2:1261287
Tillgänglig från: 2018-11-06 Skapad: 2018-11-06 Senast uppdaterad: 2024-08-22Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextPubMedScopus

Person

Ropinski, Timo

Sök vidare i DiVA

Av författaren/redaktören
Ropinski, Timo
I samma tidskrift
IEEE Transactions on Visualization and Computer Graphics
Medicinsk bioteknologi (med inriktning mot cellbiologi (inklusive stamcellsbiologi), molekylärbiologi, mikrobiologi, biokemi eller biofarmaci)

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetricpoäng

doi
pubmed
urn-nbn
Totalt: 117 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf