MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures
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Date
2019
Journal Title
Journal ISSN
Volume Title
Publisher
The Eurographics Association
Abstract
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.
Description
@inproceedings{10.2312:molva.20191096,
booktitle = {Workshop on Molecular Graphics and Visual Analysis of Molecular Data},
editor = {Byska, Jan and Krone, Michael and Sommer, Björn},
title = {{MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures}},
author = {Skånberg, Robin and Linares, Mathieu and Falk, Martin and Hotz, Ingrid and Ynnerman, Anders},
year = {2019},
publisher = {The Eurographics Association},
ISBN = {978-3-03868-085-7},
DOI = {10.2312/molva.20191096}
}