MolFind -- Integrated Multi-Selection Schemes for Complex Molecular Structures

Robin Skånberg, Mathieu Linares, Martin Falk, Ingrid Hotz, Anders Ynnerman
Workshop on Molecular Graphics and Visual Analysis of Molecular Data (MolVA) - 2019
Download the publication : molva2019_molecule_selection.pdf [13.5Mo]  

Selecting components and observing changes of properties 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-alanine and the binding of aspirin to phospholipase A2.

This work will be presented at MolVA 2019 - 2nd Workshop on Molecular Graphics and Visual Analysis of Molecular Data co-located with EuroVis 2019.

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BibTex references

@inproceedings{SLFHY19,
  author       = {Skånberg, Robin and Linares, Mathieu and Falk, Martin and Hotz, Ingrid and Ynnerman, Anders},
  title        = {{MolFind -- Integrated Multi-Selection Schemes for Complex Molecular Structures}},
  booktitle    = {Workshop on Molecular Graphics and Visual Analysis of Molecular Data (MolVA)},
  year         = {2019},
  note         = {to appear}
}

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