MolFind - Integrated Multi-Selection Schemes for Complex Molecular Structures

Robin Skånberg, Mathieu Linares, Martin Falk, Ingrid Hotz, Anders Ynnerman
2019 Workshop on Molecular Graphics and Visual Analysis of Molecular Data  
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
more » ... d 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.
doi:10.2312/molva.20191096 dblp:conf/molva-ws/SkanbergLFHY19 fatcat:rojxri6va5ajnbvidtqo7d2rpm