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MDdb Science Gateway

Research on biology has seen exciting progress with the use of Molecular Dynamics (MD) computational simulations. An increasingly large volume of MD data is produced daily throughout the world. This trend is expected to grow exponentially with the advent of the exascale era. The lack of a global standard, metadata definitions, tools, and platforms that implement and enforce them has been a significant obstacle to cite, share, find, access, operate, reuse, visualize, or even reproduce MD digital research objects.

The MDdb project (http://md-db.org) addresses these problems by providing a public Science Gateway based on the FAIR principles and the Resource Description Framework. MDdb hosts information on MD simulations of biomolecules, from data to analytical pipelines. All MDdb entries are assigned a DOI managed on a web server, represented in human and machine-readable formats. Metadata contains detailed provenance and cross-references to well-known identifiers conforming to standards for the chemical and structural biology domains. The DOI resolves to a Graphical User Interface with tools to interpret MD trajectories through interactive visualization.

Life sciences research groups that produce MD simulations are the primary data source. However, all fields with biomolecular interest are direct users. Furthermore, education institutions at all levels will also benefit from this initiative.