MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures (Unknown language)

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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.

Table of contents conference proceedings

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A Massively Parallel CUDA Algorithm to Compute and Visualize the Solvent Excluded Surface for Dynamic Molecular Data
Schäfer, Marco / Krone, Michael | 2019
QuickSES: A Library for Fast Computation of Solvent Excluded Surfaces
Martinez, Xavier / Krone, Michael / Baaden, Marc | 2019
MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures
Skånberg, Robin / Linares, Mathieu / Falk, Martin / Hotz, Ingrid / Ynnerman, Anders | 2019
PBmapclust: Mapping and Clustering the Protein Conformational Space Using a Structural Alphabet
Vetrivel, Iyanar / Hoffmann, Lionel / Guegan, Sean / Offmann, Bernard / Laurent, Adele D. | 2019