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Open computing grid for molecular science and engineering.

Sulev Sild1, Uko Maran, Andre Lomaka

  • 1Department of Chemistry, University of Tartu, Tartu, Jakobi 2, 51014 Estonia. sulev.sild@ut.ee

Journal of Chemical Information and Modeling
|May 23, 2006
PubMed
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Grid computing offers secure, scalable access to remote resources for complex chemical and material science problems. OpenMolGRID provides specialized tools for molecular science, enhancing compound design and property prediction.

Area of Science:

  • Computational chemistry
  • Molecular science and engineering
  • Distributed computing infrastructure

Background:

  • Grid computing enables secure and scalable access to distributed resources.
  • Large-scale problems in chemistry, pharmaceuticals, and materials science require advanced computational infrastructure.
  • Existing computational approaches may be limited in scope or accessibility.

Purpose of the Study:

  • To introduce the concept of grid computing for scientific applications.
  • To present the OpenMolGRID system as a solution for molecular science and engineering.
  • To highlight the availability and utility of chemical applications within a grid environment.

Main Methods:

  • Description of grid computing principles and architecture.

Related Experiment Videos

  • Presentation of the OpenMolGRID system's components and functionalities.
  • Overview of chemical data management, QSPR/QSAR modeling software, and molecular engineering tools.

    • Main Results:

    • OpenMolGRID provides a data warehouse for chemical information.
    • The system includes software for developing Quantitative Structure-Property Relationship (QSPR) and Quantitative Structure-Activity Relationship (QSAR) models.
    • Molecular engineering tools facilitate the design of compounds with specific properties or activities.

    Conclusions:

    • Grid computing, exemplified by OpenMolGRID, is a powerful infrastructure for advancing molecular science and engineering.
    • The availability of specialized chemical applications on the grid accelerates research and development.
    • OpenMolGRID facilitates the solution of large-scale problems through distributed computing and data integration.