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BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation

Genís Bayarri1, Pau Andrio2, Adam Hospital1

  • 1Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology, Barcelona 08028, Spain.

Bioinformatics (Oxford, England)
|May 11, 2022
PubMed
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This summary is machine-generated.

The BioExcel Building Blocks (BioBB) REST API provides programmatic access to biomolecular simulation and bioinformatics tools. This enables remote workflows and eliminates the need for software installation, enhancing usability for researchers.

Area of Science:

  • Computational biology
  • Biomolecular simulations

Background:

  • The BioExcel Building Blocks (BioBB) library offers wrappers for common biomolecular simulation and bioinformatics tools.
  • Remote and programmatic access enhances usability for individual executions and remote workflows.

Purpose of the Study:

  • To extend the BioBB library with programmatic access to biomolecular simulation tools via a REST API.
  • To provide access to functionalities such as Molecular Dynamics setup, docking, and structure modeling.

Main Methods:

  • Implementation of a REST API for the BioBB library.
  • Exposing functionalities through standard REST API calls.
  • Providing access to documentation and tutorials.

Main Results:

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  • The BioBB REST API offers programmatic access to a wide range of biomolecular simulation and bioinformatics tools.
  • Functionalities include Molecular Dynamics setup, docking, structure modeling, free energy simulations, and flexibility analyses.
  • All functionalities are accessible via standard REST API calls, removing installation barriers.

Conclusions:

  • The BioBB REST API enhances the accessibility and usability of biomolecular simulation tools.
  • It facilitates remote workflows and reduces the computational burden on individual researchers.
  • The API supports a variety of analyses, including MD setup, docking, and free energy calculations.