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Interactive Extraction and Tracking of Biomolecular Surface Features
Author(s) -
Krone M.,
Reina G.,
Schulz C.,
Kulschewski T.,
Pleiss J.,
Ertl T.
Publication year - 2013
Publication title -
computer graphics forum
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.578
H-Index - 120
eISSN - 1467-8659
pISSN - 0167-7055
DOI - 10.1111/cgf.12120
Subject(s) - precomputation , computer science , merge (version control) , pipeline (software) , rendering (computer graphics) , data mining , process (computing) , artificial intelligence , information retrieval , algorithm , programming language , computation
We present a coordinated‐view application for the analysis of molecular surface features like cavities, channels and pockets. Our tool employs object‐space ambient occlusion for the detection of such features and tracks them over time. It offers time‐dependent graphs of metrics concerning those features and allows analyzing the temporal relationship of the features, i.e. when they (dis)appear, split or merge and which features participate in each of these events. The automated analysis process is performed in real time while the user interactively explores a dynamic data set. The system supports linking and brushing to allow for a user‐guided visual analysis based on different aspects of the data. We demonstrate the effectiveness of our approach by applying it to data sets from biochemistry and report the insights that can be gained. We also evaluate the benefits of our method with respect to recent advancements in the field. The algorithmic pipeline leverages the computing power of modern GPUs, thus achieving interactive frame rates without any precomputation for fully dynamic data sets.