US-SOMO cluster methods: Year one perspective

Emre Brookes, Raminderjeet Singh, Marlon Pierce, Suresh Marru, Borries Demeler, Mattia Rocco

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

UltraScan Solution Modeler (US-SOMO) computes hydiodynamie parameters and small-angle scattering data from biological macromolecular structural representations and compares them with experimental data for structural determination and validation. At XSEDE 12, a GUI integrated gateway was introduced to offload large computations to various HPC resources. The gateway was directly integrated into the Qt/GUI based software to allow the users a seamless experience. The software is available as source code or precompiled for Apple Mac OSX, MS-Windows and Linux. Current cluster resources include TACC Lonestar and Stampede, SDSC Trestles and a 256 CPU cluster local to the University of Texas Health Science Center at San Antonio. The simplicity of design allowed the implementation of a new method of modeling small angle scattering data that provided new scientific insights and was presented at the 2012 international small-angle scattering conference. Since introduction, multiple workshops have been taught and users are beginning to utilize the gateway in their biological research.

Original languageEnglish
Title of host publicationACM International Conference Proceeding Series
DOIs
Publication statusPublished - 2013
EventConference on Extreme Science and Engineering Discovery Environment, XSEDE 2013 - San Diego, CA, United States
Duration: Jul 22 2013Jul 25 2013

Other

OtherConference on Extreme Science and Engineering Discovery Environment, XSEDE 2013
CountryUnited States
CitySan Diego, CA
Period7/22/137/25/13

Keywords

  • Analytical ultracentrifugation
  • Apache airavata
  • Bead modeling
  • Community outreach
  • Enabled science
  • Hydrodynamics
  • Open gateway computing environment
  • Science gateway
  • Small angle scattering
  • Structural biology
  • Ultrascan

ASJC Scopus subject areas

  • Human-Computer Interaction
  • Computer Networks and Communications
  • Computer Vision and Pattern Recognition
  • Software

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  • Cite this

    Brookes, E., Singh, R., Pierce, M., Marru, S., Demeler, B., & Rocco, M. (2013). US-SOMO cluster methods: Year one perspective. In ACM International Conference Proceeding Series [65] https://doi.org/10.1145/2484762.2484815