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

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

Register here: https://us06web.zoom.us/webinar/register/WN_194clTg1QAqPIVILzXsTBg

This webinar illustrates how BioSimDR transforms scattered biomolecular simulation data into interoperable, provenance-rich resources for broader reuse.

Abstract

Biomolecular simulations generate rich, atomic-level insights into the dynamics of complex biological systems, but sharing, interpreting and reusing these datasets remains challenging. BioSimDR (BioSim Data Resources) is a PSDI-funded initiative that works with the CCPBioSim and HECBioSim communities to bring FAIR principles to biomolecular simulation data.

In this webinar, we will outline common barriers to simulation reproducibility, including inaccessible protocols, missing metadata, and incomplete records of simulation steps, and we will introduce the BioSimDR tools designed to address these challenges. We will demonstrate BioSimDB, a prototype data repository tailored for biomolecular simulations, and new provenance-capture tools that allow researchers to automatically record every simulation step for easier sharing and reuse.

Attendees will learn:

    • How provenance capture supports reproducible and reusable MD simulations
    • How BioSimDB enables standardised storage, discovery, and sharing of biomolecular simulation datasets
    • How the BioSimDR initiative collaborates with the community to build consensus-driven standards for FAIR simulation data

This session is intended for researchers generating, analysing, or reusing biomolecular simulations who want to improve transparency and reproducibility in their workflows.

Biography

Dr Jas Kalayan from STFC is a scientific software engineer specialising in reproducible workflow development and data‑sharing solutions for molecular simulation. She has a strong research background in advanced molecular modelling, including the development of machine‑learned interatomic potentials and entropy‑based methodologies. Her work has supported molecular dynamics studies focusing on protein–ligand binding, hydration phenomena, and free‑energy calculations, with an overarching goal of improving transparency and reproducibility in computational biomolecular science.

Register for this webinar

Register for this webinar directly through zoom:
https://us06web.zoom.us/webinar/register/WN_194clTg1QAqPIVILzXsTBg

 The PSDI team looks forward to seeing you at the webinar, if you have any questions you can always get in contact with us.

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