Data derived from quantum mechanical (QM) calculations on individual molecules, together with computer simulations of the dynamic behaviour of complex molecular systems, play a central role in areas such as drug and materials design and understanding the function of cellular components. For example, QM calculations and atomic simulations facilitated the rapid development of targeted antiviral agent in the COVID-19 pandemic. The challenge is to consolidate the results of these calculations, often accumulated over decades but scattered across Australia, fragmented, and difficult to find and access.
To consolidate, store and distribute high-value QM and simulation data held in local repositories across Australia, the Australasian Computational and Simulation Commons (ACSC) project built on 2 existing national-scale data assets, namely the Automated Topology Builder (ATB) molecular repository and the ATB simulation repository. Specifically, the project aimed to:
- store and distribute high-value data derived from QM calculations
- consolidate make publicly available key simulation data from partner organisations
- develop and implement automated curation tools for metadata extraction, searching and classification
- update and improve interoperability of the existing platforms for both data providers and users.
As part of the project, community archiving standards were also established.
Who Will Benefit
The consolidated data will be accessible to and open new avenues of research for all, including:
- research organisations
- government agencies
- secondary and tertiary educators.
The data will facilitate the development and validation of methodology, aid the interpretation of experimental data and provide a starting point for future research.
Our partners are:
- The University of Queensland
- Curtin University
- Australian National University
- University of Wollongong
- Monash University
- University of Melbourne
- University of Technology Sydney
- Griffith University
- Latrobe University
- Adelaide University.
- Read the project’s final report.