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Published in:
2013 | OriginalPaper | Chapter
Detecting Events in Molecular Dynamics Simulations
Authors : Iris Adä, Michael R. Berthold
Published in: Advances in Intelligent Data Analysis XII
Publisher: Springer Berlin Heidelberg
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We describe the application of a recently published general event detection framework, called
EVE
to the challenging task of molecular event detection, that is, the automatic detection of structural changes of a molecule over time. Different types of molecular events can be of interest which have, in the past, been addressed by specialized methods. The framework used here allows different types of molecular events to be systematically investigated. In this paper, we summarize existing molecular event detection methods and demonstrate how
EVE
can be configured for a number of molecular event types.