About BioSimDB

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The biomolecular simulation database (BioSimDB) is a free repository of trajectory files produced from molecular dynamics (MD) simulations of biomolecules. The dissemination of biomolecular dynamics data will complement the protein data bank (PDB), which offers a wealth of experimentally derived static structures of biomolecules that are often used as the starting point for MD simulations. With the instrumental role the PDB has played in the development of a Nobel Prize winning algorithm for protein structure prediction, we anticipate the next generation of machine learned models will benefit from the availability of high quality simulations of biomolecular dynamics. We therefore encourage researchers to share simulation data from their published work to benefit the wider research community.

The data within the repository belongs to the biomolecular simulation community and is endorsed by CCPBioSim, a network of UK based researchers who provide support and expertise to biomolecular simulators.

Please note this repository is currently under rapid and active development. Datasets are currently limited to 100 GB with expectations to increase this as the data submission matures to production stages of operation. Any feedback, suggestions or contributions can be provided to support@psdi.ac.uk