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The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations.

Jens Krüger1, Richard Grunzke2, Sandra Gesing3

  • 1Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.

Journal of Chemical Theory and Computation
|November 19, 2015
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Summary
This summary is machine-generated.

The MoSGrid portal provides accessible molecular simulations for scientists using a user-friendly web interface. It enhances reproducibility through well-defined, metadata-annotated workflows for quantum chemistry, molecular dynamics, and docking.

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Area of Science:

  • Computational Chemistry
  • Scientific Computing

Background:

  • Molecular simulations are crucial in chemistry and materials science.
  • Access to high-performance computing and user-friendly interfaces remains a challenge for many researchers.
  • Ensuring reproducibility in scientific simulations is essential for validation and progress.

Purpose of the Study:

  • To present the MoSGrid architecture, a science gateway for molecular simulations.
  • To demonstrate an approach for conducting high-quality simulations on distributed computing infrastructures.
  • To highlight the benefits of metadata-annotated workflows for simulation reproducibility.

Main Methods:

  • Development of an open-source architecture for a science gateway.
  • Implementation of a user-friendly Web interface for accessing simulation tools.
  • Integration of well-defined, metadata-annotated workflows for quantum chemistry, molecular dynamics, and docking.

Main Results:

  • The MoSGrid portal facilitates high-quality molecular simulations for users of varying experience levels.
  • A user-friendly Web interface simplifies the use of advanced chemical simulation applications.
  • Metadata-annotated workflows significantly improve the reproducibility of scientific simulations.

Conclusions:

  • The MoSGrid architecture provides a robust platform for distributed molecular simulations.
  • The design emphasizes ease-of-use and reproducibility, adhering to good laboratory practice.
  • Lessons learned from the MoSGrid design can inform future development of scientific gateways.