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Optimization of Crystal Growth for Neutron Macromolecular Crystallography
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Distributed computing for macromolecular crystallography.

Evgeny Krissinel1, Ville Uski1, Andrey Lebedev1

  • 1Scientific Computing Department, STFC, Rutherford Appleton Laboratory, Didcot OX11 0FA, England.

Acta Crystallographica. Section D, Structural Biology
|March 14, 2018
PubMed
Summary
This summary is machine-generated.

Automated crystallographic structure solution pipelines require significant resources. CCP4 is developing distributed computing solutions to make these powerful tools accessible to more researchers, even on mobile devices.

Keywords:
computational cloudcrystallographic computingdata and project managementdistributed computingweb services

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Area of Science:

  • Crystallography
  • Computational Biology
  • Bioinformatics

Background:

  • Automated structure-solution pipelines in crystallography are complex expert systems.
  • These systems demand substantial computational resources and ongoing database maintenance, challenging individual desktop setups.
  • The increasing volume of crystallographic data necessitates centralized facilities for data and project management.

Purpose of the Study:

  • To provide an overview of the latest developments by CCP4.
  • To introduce distributed computing and data management paradigms for crystallographic computations.
  • To enhance accessibility of advanced crystallographic tools to the wider scientific community.

Main Methods:

  • Overview of CCP4 developments in distributed computing.
  • Exploration of data management strategies for crystallographic projects.
  • Leveraging the paradigm of distributed computing and data management.

Main Results:

  • CCP4 is actively developing solutions for distributed crystallographic computations.
  • The paradigm of distributed computing addresses resource and data management challenges.
  • Mobile device popularity makes distributed approaches increasingly attractive.

Conclusions:

  • Distributed computing offers a viable solution for managing crystallographic data and computations.
  • CCP4's developments aim to democratize access to advanced crystallographic tools.
  • Future crystallographic computing will likely rely on distributed and accessible platforms.