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Visualization of large molecular trajectories

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10.1109/TVCG.2018.2864851
 
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hdl:2117/123129

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Duran Rosich, David
Hermosilla Casajús, Pedro
Ropinski, Timo
Kozliková, Barbora
Vinacua Pla, ÁlvaroMés informacióMés informacióMés informació
Vázquez Alcocer, Pere PauMés informacióMés informacióMés informació
Document typeArticle
Defense date2018-09-06
Rights accessOpen Access
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder
ProjectVISUALIZACION, MODELADO, SIMULACION E INTERACCION CON MODELOS 3D. APLICACIONES EN CIENCIAS DE LA VIDA Y ENTORNOS RURALES Y URBANOS (AEI-TIN2017-88515-C2-1-R)
Abstract
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.
CitationDuran, D., Hermosilla, P., Ropinski, T., Kozliková, B., Vinacua, A., Vázquez, P. Visualization of large molecular trajectories. "IEEE transactions on visualization and computer graphics", 6 Setembre 2018, vol. 25, núm. 1, p. 1-10. 
URIhttp://hdl.handle.net/2117/123129
DOI10.1109/TVCG.2018.2864851
ISSN1077-2626
Publisher versionhttps://ieeexplore.ieee.org/document/8456856
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  • Departament de Ciències de la Computació - Articles de revista [1.125]
  • ViRVIG - Grup de Recerca en Visualització, Realitat Virtual i Interacció Gràfica - Articles de revista [113]
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