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BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data

Authors: Adam Hospital; Pau Andrio; Cesare Cugnasco; Laia Codó; Yolanda Becerra 0001; Pablo D. Dans; Federica Battistini; +4 Authors

BIGNASim: a NoSQL database structure and analysis portal for nucleic acids simulation data

Abstract

Molecular dynamics simulation (MD) is, just behind genomics, the bioinformatics tool that generates the largest amounts of data, and that is using the largest amount of CPU time in supercomputing centres. MD trajectories are obtained after months of calculations, analysed in situ, and in practice forgotten. Several projects to generate stable trajectory databases have been developed for proteins, but no equivalence exists in the nucleic acids world. We present here a novel database system to store MD trajectories and analyses of nucleic acids. The initial data set available consists mainly of the benchmark of the new molecular dynamics force-field, parmBSC1. It contains 156 simulations, with over 120 μs of total simulation time. A deposition protocol is available to accept the submission of new trajectory data. The database is based on the combination of two NoSQL engines, Cassandra for storing trajectories and MongoDB to store analysis results and simulation metadata. The analyses available include backbone geometries, helical analysis, NMR observables and a variety of mechanical analyses. Individual trajectories and combined meta-trajectories can be downloaded from the portal. The system is accessible through http://mmb.irbbarcelona.org/BIGNASim/. Supplementary Material is also available on-line at http://mmb.irbbarcelona.org/BIGNASim/SuppMaterial/.

Country
Spain
Keywords

Helical analysis, Bioinformatics, Àcids nucleics, Molecular Dynamics Simulation, Bases de dades, Databases, Simulació per ordinador, Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica, Nucleic Acids, Àrees temàtiques de la UPC::Enginyeria mecànica, Datasets, Database Issue, Backbone geometries, Metadata, Chest pain units, NoSQL engines, Genomics, Computer simulation, 004, Nucleic acids, Benchmarking, Genòmica, Molecular dynamics simulation (MD), Nucleic Acid Database Project, Databases, Nucleic Acid

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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