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Enhanced force fields for computational drug design and materials research. This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically act ....Enhanced force fields for computational drug design and materials research. This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically active chemical species as well as understanding drug transport and off-target effects. The work will expand the utility of modelling software used by over 13,000 researchers worldwide. In addition, the improved interaction functions will also help in the understanding of a wide range of other materials at an atomic level.Read moreRead less
Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen ....Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.Read moreRead less
Theoretical modelling and design of safe covalent anti-cancer drugs. Covalent drugs are a new class of drugs with outstanding potential in cancer therapy. Detailed computer modelling studies will be performed to determine how these drugs interact with an important target in cancer therapy, the epithelial growth factor receptor, and thereby aid the development of new cancer treatments.
Industrial Transformation Training Centres - Grant ID: IC180100021
Funder
Australian Research Council
Funding Amount
$4,163,359.00
Summary
ARC Training Centre for the Development of Tools for Fragment Based Design. The ARC Training Centre for the Development of Tools for Fragment Based Design aims to inspire the next generation of drug discovery research leaders. It plans to provide direct experience with industry partners, training and master classes in early stage drug-discovery from industry experts. The Centre is expected to accelerate research translation and industry engagement by providing an efficient strategy for the scree ....ARC Training Centre for the Development of Tools for Fragment Based Design. The ARC Training Centre for the Development of Tools for Fragment Based Design aims to inspire the next generation of drug discovery research leaders. It plans to provide direct experience with industry partners, training and master classes in early stage drug-discovery from industry experts. The Centre is expected to accelerate research translation and industry engagement by providing an efficient strategy for the screening of a biological target and early medicinal chemistry for optimisation. The expected outcome of the Centre is to equip the trainees with the skills to make key contributions to the sustainability and growth of the sector and to provide significant capacity to address global challenges for 21st century pharmaceutical innovation.Read moreRead less
Platform technologies for multifunctional nanocarrier systems. Smart targeted nanocarriers offer new opportunities for drug delivery. This project aims to develop new platforms for reproducibly producing and screening targeted nanocarriers. The platform technologies developed in this project aim to revolutionise current strategies for designing and evaluating drug delivery systems, and will accelerate the clinical translation of targeted drug delivery. This will include a novel one-step microflu ....Platform technologies for multifunctional nanocarrier systems. Smart targeted nanocarriers offer new opportunities for drug delivery. This project aims to develop new platforms for reproducibly producing and screening targeted nanocarriers. The platform technologies developed in this project aim to revolutionise current strategies for designing and evaluating drug delivery systems, and will accelerate the clinical translation of targeted drug delivery. This will include a novel one-step microfluidic platform technology for reproducibly producing targeted polymer nanocarriers having systematically varied properties, a dual-templating method for making targeted silica nanocapsules and new design of in vivo-mimicking 'Tissue Chips' for screening and evaluating the nanocarriers.Read moreRead less
Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batt ....Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batteries by utilising ionic liquids to stabilise radicals. Intended outcomes of the project include improved efficiency of flow batteries that can store energy from widely used solar panels. This should provide significant benefits to Australia’s effort to switch to renewable energy technologies. Read moreRead less
Theory and synthesis of self-assembled polyfunctional supramolecular fibres and associated soft materials. Liquid crystals (LCs) and molecular fibres are essential structural and functional components of living systems. A new class of hybrid materials, combining LC and fibrous aspects, will be developed, based on self-assembly of 'linactants', invented by the CI and colleagues.
Interfacial design for high performance carbon fibre polymer composites. This project aims to develop customisable surfaces on carbon fibres to complement any intended resin for composite materials. Poor fibre-to-matrix adhesion is currently a known weakness of carbon fibre composites, hindering the large scale translation of these materials into mass transport solutions The outcomes of this project will be the development of superior composites and the fundamental knowledge of what interfacial ....Interfacial design for high performance carbon fibre polymer composites. This project aims to develop customisable surfaces on carbon fibres to complement any intended resin for composite materials. Poor fibre-to-matrix adhesion is currently a known weakness of carbon fibre composites, hindering the large scale translation of these materials into mass transport solutions The outcomes of this project will be the development of superior composites and the fundamental knowledge of what interfacial molecular interactions are required to obtain composites able to tolerate high shear forces.Read moreRead less
A design-led approach for multifunctional composites . This project aims to remove some of the limitations of carbon fibre composites by introducing novel functionality into the underlying carbon fibre. The project expects to modify carbon fibres, predict their functionality and develop new high-performance resins. The expected outcomes include enabling carbon composite materials to have high strength-to-weight ratio, durability, toughness, minimal maintenance, without compromising processabilit ....A design-led approach for multifunctional composites . This project aims to remove some of the limitations of carbon fibre composites by introducing novel functionality into the underlying carbon fibre. The project expects to modify carbon fibres, predict their functionality and develop new high-performance resins. The expected outcomes include enabling carbon composite materials to have high strength-to-weight ratio, durability, toughness, minimal maintenance, without compromising processability and the ability to manufacture at high volumes. The benefits should include a significant boost to Australia’s ability to lead economically important manufacturing innovations across a range of sectors including defence, energy and construction. Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE190100876
Funder
Australian Research Council
Funding Amount
$390,000.00
Summary
Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving ....Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving free radicals and non-covalent assemblies. Expected outcomes of this project include new design guidelines and candidate molecular architectures for such practical applications as organocatalysis inside molecular junctions, molecular spintronics and molecular sensors for reactive oxygen species and nitroaromatic pollutants.Read moreRead less