Australasian Computational and Simulation Commons

The Challenge

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. The challenge is to consolidate the results of these calculations, often accumulated over decades.

The Response

The Australasian Computational and Simulation Commons (ACSC) project builds on 2 existing national-scale data assets to consolidate, store and distribute high-value QM and simulation data held in local repositories across Australia:

• Automated Topology Builder (ATB) molecular repository 
• ATB simulation repository.

This ACSC project will enhance current tools to provide search capability across multiple sources and provide API access in multiple formats. The data will be automatically curated and dynamically updated to enhance discoverability and ensure consistency. Guidelines will be developed for incorporation and curation of new data into the simulation repository.

Who Will Benefit

Research organisations, researchers, government agencies, secondary and tertiary, educators will benefit from:

• improved interoperability of existing platforms for both data providers and users
• improved APIs for data submission, searching and extraction
• automated metadata curation tools
• updated web interfaces for the ATB and simulation repository.

The Partners

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.

Target Outcomes

The consolidated data asset will open new avenues of research and ensure high-level computational data is accessible to all. It will also facilitate the development and validation of methodology, aid the interpretation of experimental data and provide a starting point for future research.