BioSimDR: A Collection of Data Tools and Infrastructure for Biomolecular Simulation - A PSDI Webinar

The Physical Sciences Data Infrastructure (PSDI) aims to accelerate research in the physical sciences by providing a data infrastructure that brings together and builds upon the various data systems researchers currently use. Our webinar series provide updates on our exploratory pathfinder work, and on relevant tools and technologies that have been developed by members of our community. This record contains a more detailed version of the presentation that was presented at the "BioSimDR – A Collection of Data Tools and Infrastructure for Biomolecular Simulation" webinar presented by Dr Jas Kalayan on 23rd April 2026. https://www.psdi.ac.uk/event/webinar-biosimdr/

Abstract: This webinar illustrates how BioSim Data Resources (BioSimDR) transforms scattered biomolecular simulation data into interoperable, provenance-rich resources for broader reuse, and showcase how BioSimDR tools can overcome common barriers to simulation reproducibility, including inaccessible protocols, missing metadata, and incomplete records of simulation steps. Through real-world examples, attendees will see how BioSimDB, a prototype data repository for biomolecular simulations, and new provenance-capture tools can automatically record every simulation step, enabling easier sharing, reuse, and reproducible research.