Issue |
RAIRO-Oper. Res.
Volume 50, Number 2, April-June 2016
Special issue: Recent Advances in Operations Research in Computational Biology, Bioinformatics and Medicine
|
|
---|---|---|
Page(s) | 401 - 411 | |
DOI | https://doi.org/10.1051/ro/2015043 | |
Published online | 28 March 2016 |
Petri nets formalism facilitates analysis of complex biomolecular structural data
1 Institute of Physics, Faculty of
Physics, Astronomy and Informatics, Nicolaus Copernicus University,
Grudziadzka 5, 87-100
Torun,
Poland
2 Faculty of Mathematics and Computer
Science, Nicolaus Copernicus University ul. Chopina 12/18,
87-100
Torun,
Poland.
wiesiek@phys.uni.torun.pl
Received:
8
September
2015
Accepted:
21
September
2015
Molecular dynamics (MD) simulation is a popular method of protein and nucleic acids research. Current MD output trajectories are huge files and therefore they are hard to analyze. Petri nets (PNs) is a mathematical modeling language that allows for concise, graphical representation of complex data. We have developed a few algorithms for PNs generation from such large MD trajectories. One of them, called the One Place One Conformation (OPOC) algorithm, is presented in a greater detail. In the OPOC algorithm one biomolecular conformation corresponds to one PN place and a transition occurring in PN graph is related to a change between biomolecules conformations. As case studies three simulations are analyzed: an enforced steered MD (SMD) dissociation of a transthyretin protein tetramer into dimers, the SMD dissociation of an antibody-antigen complex and a classical MD simulation of transthyretin. We show that PNs reproduce events hidden in MD trajectories and enable observations of the conformational space features hard-to-see by the other clustering methods. Thus, a fundamental process of biomolecular data classification may be optimized using the PN approach.
Mathematics Subject Classification: 90B10 / 68W99 / 92-08
Key words: Data mining / Petri net / molecular dynamic simulations / clustering / conformational space / graphs
© EDP Sciences, ROADEF, SMAI 2016
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.