NAMD2: greater scalability for parallel molecular dynamics
Journal of Computational Physics - Special issue on computational molecular biophysics
Fast Algorithms for Mining Association Rules in Large Databases
VLDB '94 Proceedings of the 20th International Conference on Very Large Data Bases
Grid Computing Solutions for Distributed Repositories of Protein Folding and Unfolding Simulations
ICCS '08 Proceedings of the 8th international conference on Computational Science, Part III
Future Generation Computer Systems
Mining approximate motifs in time series
DS'06 Proceedings of the 9th international conference on Discovery Science
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One way of exploring protein unfolding events associated with the development of Amyloid diseases is through the use of multiple Molecular Dynamics Protein Unfolding Simulations. The analysis of the huge amount of data generated in these simulations is not a trivial task. In the present report, we demonstrate the use of Association Rules applied to the analysis of the variation profiles of the Solvent Accessible Surface Area of the 127 amino-acid residues of the protein Transthyretin, along multiple simulations. This allowed us to identify a set of 28 hydrophobic residues forming a hydrophobic cluster that might be essential in the unfolding and folding processes of Transthyretin.