Description
After decades of development and a Nobel prize, Molecular Dynamics (MD) has reached maturity. It is no longer an exotic technique used by a small group of theoreticians but rather a method extensively used by a very large community of users. Millions of supercomputer hours are devoted to collecting trajectories, thus producing a deluge of simulation data that the community is unable to handle. A poor tradition of data sharing and the lack of appropriate infrastructures to do so lead to the loss of data after limited analysis that most likely revealed only a small fraction of the information contained. Sparse initiatives to build trajectory repositories have encountered difficulties related to: i) the lack of trust of the community in the reliability of the data deposited; ii) the lack of interoperable standards and simulation ontologies; iii) uncertainties regarding the database technology required; v) difficulties of the users to interact in an open manner with the data; and vi) disconnection of the MD-field with neighboring communities.
The MDDB projects intends to design a European-scale repository of MD simulation (and associated analysis tools), which will: i) optimize computational resources; ii) favor the analysis (and meta-analysis) of trajectories for many different perspectives and fields; iii) guarantee a fast and efficient interchange of information between groups; and iv) facilitate the integration of the MD simulation field into neighboring communities. The overall result will be a more efficient use of MD and the integration of the MD field intomainstream biology and chemistry research. Molecular dynamics, Simulation databases, interoperability, big data, data standards, good practices, FAIR.
