NMRbox: A Resource for Biomolecular NMR Computation.

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TitleNMRbox: A Resource for Biomolecular NMR Computation.
Publication TypeJournal Article
Year of Publication2017
AuthorsMaciejewski, MW, Schuyler, AD, Gryk, MR, Moraru, II, Romero, PR, Ulrich, EL, Eghbalnia, HR, Livny, M, Delaglio, F, Hoch, JC
JournalBiophys J
Volume112
Issue8
Pagination1529-1534
Date Published2017 Apr 25
ISSN1542-0086
Abstract

Advances in computation have been enabling many recent advances in biomolecular applications of NMR. Due to the wide diversity of applications of NMR, the number and variety of software packages for processing and analyzing NMR data is quite large, with labs relying on dozens, if not hundreds of software packages. Discovery, acquisition, installation, and maintenance of all these packages is a burdensome task. Because the majority of software packages originate in academic labs, persistence of the software is compromised when developers graduate, funding ceases, or investigators turn to other projects. To simplify access to and use of biomolecular NMR software, foster persistence, and enhance reproducibility of computational workflows, we have developed NMRbox, a shared resource for NMR software and computation. NMRbox employs virtualization to provide a comprehensive software environment preconfigured with hundreds of software packages, available as a downloadable virtual machine or as a Platform-as-a-Service supported by a dedicated compute cloud. Ongoing development includes a metadata harvester to regularize, annotate, and preserve workflows and facilitate and enhance data depositions to BioMagResBank, and tools for Bayesian inference to enhance the robustness and extensibility of computational analyses. In addition to facilitating use and preservation of the rich and dynamic software environment for biomolecular NMR, NMRbox fosters the development and deployment of a new class of metasoftware packages. NMRbox is freely available to not-for-profit users.

DOI10.1016/j.bpj.2017.03.011
Alternate JournalBiophys. J.
PubMed ID28445744