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MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. Swedish e-Science Research Centre (SeRC). (Scientific Visualization Group)
Linköping University, Faculty of Science & Engineering. Linköping University, Department of Science and Technology, Media and Information Technology. Swedish e-Science Research Centre (SeRC). (Scientific Visualization Group)ORCID iD: 0000-0002-9720-5429
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. Swedish e-Science Research Centre (SeRC). (Scientific Visualization Group)ORCID iD: 0000-0003-1511-5006
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering. Swedish e-Science Research Centre (SeRC). (Scientific Visualization Group)ORCID iD: 0000-0001-7285-0483
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2019 (English)In: Workshop on Molecular Graphics and Visual Analysis of Molecular Data (MolVA) / [ed] J. Byška, M. Krone, and B. Sommer, The Eurographics Association , 2019Conference paper, Published paper (Refereed)
Abstract [en]

Selecting components and observing changes ofproperties and configurations over time is an important step in the analysis of molecular dynamics (MD) data. In this paper, we present a selection tool combining text-based queries with spatial selection and filtering. Morphological operations facilitate refinement of the selection by growth operators, e.g. across covalent bonds. The combination of different selection paradigms enables flexible and intuitive analysis on different levels of detail and visual depiction of molecular events. Immediate visual feedback during interactions ensures a smooth exploration of the data. We demonstrate the utility of our selection framework by analyzing temporal changes in the secondary structure of poly-alanineand the binding ofaspirin to phospholipase A2.

Place, publisher, year, edition, pages
The Eurographics Association , 2019.
Keywords [en]
molecular dynamics, visualization, selection
National Category
Natural Sciences Computer Sciences Bioinformatics (Computational Biology)
Identifiers
URN: urn:nbn:se:liu:diva-194524DOI: 10.2312/molva.20191096OAI: oai:DiVA.org:liu-194524DiVA, id: diva2:1763754
Conference
Eurovis 2019
Funder
ELLIIT - The Linköping‐Lund Initiative on IT and Mobile CommunicationsSwedish e‐Science Research CenterAvailable from: 2023-06-07 Created: 2023-06-07 Last updated: 2023-06-15Bibliographically approved

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Skånberg, RobinLinares, MathieuHotz, IngridYnnerman, Anders

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