Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Exploring electronic functionality in low-dimensional carbon and boron-nitride nanomaterials via advanced theoretical modelling. This project will spawn innovative carbon/boron nitride materials for next-generation electronics devices by devising new strategies to manipulate and control electronic structure as well as charge/spin transport properties. Outcomes will include technological breakthroughs leading to truly smaller, faster and smarter electronics materials.
Non-precious fuel cell cathode catalysts from carbon-based nanohybrids: a computational to experimental quest. This joint computational-experimental project will address significant problems including high cost, limited availability and poor performance in traditional platinum-based fuel cell technology. The outcomes are expected to help address global energy problems through the development of inexpensive fuel cell catalysts based on carbon nanohybrids.
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE160100051
Funder
Australian Research Council
Funding Amount
$3,000,000.00
Summary
Maintaining and enhancing merit-based access to the NCI National Facility. Maintaining and enhancing merit-based access to the national computational infrastructure facility:
This project aims to ensure that Australian researchers have access to the integrated high-performance computing and data environments they need. Australia’s national computational infrastructure (NCI) is the national, high-end research computing facility, providing researchers in universities, government science agencies ....Maintaining and enhancing merit-based access to the NCI National Facility. Maintaining and enhancing merit-based access to the national computational infrastructure facility:
This project aims to ensure that Australian researchers have access to the integrated high-performance computing and data environments they need. Australia’s national computational infrastructure (NCI) is the national, high-end research computing facility, providing researchers in universities, government science agencies and industry with world-class, integrated, high-performance services. These services enable high-impact, data-intensive computational research in all fields of science and technology. This project would continue merit-based access to NCI at the current level, ensuring ongoing international competitiveness of Australian research.Read moreRead less
Novel framework for optimising battery-cooling microchannel heat exchangers. Thermal overheating can affect the capacity, safety and life expectancy of batteries for renewable energy storage and electric vehicles. Microscale heat exchangers are a potential high-efficiency, low-bulk solution. This project aims to develop a novel computational methodology to optimise the design of those heat exchangers in which viscoelastic fluids are used to control flow instabilities and enhance heat transfer at ....Novel framework for optimising battery-cooling microchannel heat exchangers. Thermal overheating can affect the capacity, safety and life expectancy of batteries for renewable energy storage and electric vehicles. Microscale heat exchangers are a potential high-efficiency, low-bulk solution. This project aims to develop a novel computational methodology to optimise the design of those heat exchangers in which viscoelastic fluids are used to control flow instabilities and enhance heat transfer at the microscale. A new microscopic fluid physics model will provide data for an innovative neural network framework to optimise the working fluid conditions and microscale design, which could contribute to increased adoption of renewable energy technologies that are supported by microscale heat exchangers.Read moreRead less
Dinuclear Ruthenium Complexes as Sequence- and Structure-Selective Binding Agents for DNA. Studies of the interaction of mononuclear metal complexes with DNA have greatly increased our understanding of the ways that small molecules recognise particular sites on DNA. However, in order to design drugs that target specific genes, and hence be potentially capable of controlling gene expression, it is necessary to study the binding of metal complexes that can associate with larger segments of DNA. ....Dinuclear Ruthenium Complexes as Sequence- and Structure-Selective Binding Agents for DNA. Studies of the interaction of mononuclear metal complexes with DNA have greatly increased our understanding of the ways that small molecules recognise particular sites on DNA. However, in order to design drugs that target specific genes, and hence be potentially capable of controlling gene expression, it is necessary to study the binding of metal complexes that can associate with larger segments of DNA. Using the combined expertise of the applicants, it is proposed to stereospecifically synthesise dinuclear complexes and study their DNA binding. This will greatly assist in the development of drugs that can selectively target genes and altered DNA.Read moreRead less
Mechanistic Studies on Biologically Active Iron Chelators. The need for orally effective drugs as alternatives to invasive treatment regimens such as subcutaneous infusion is an ongoing concern in health care. This is particularly true in people suffering iron overload. In many cases this condition is present at birth and thus the administration of vital iron chelation therapy via the oral route is a much preferred option. We have unearthed a novel series of candidates for iron chelation therapy ....Mechanistic Studies on Biologically Active Iron Chelators. The need for orally effective drugs as alternatives to invasive treatment regimens such as subcutaneous infusion is an ongoing concern in health care. This is particularly true in people suffering iron overload. In many cases this condition is present at birth and thus the administration of vital iron chelation therapy via the oral route is a much preferred option. We have unearthed a novel series of candidates for iron chelation therapy (the pyridine-2-carboxaldehyde isonicotinoyl hydrazone [PCIH] analogues) which show oral activity. These chelators undergo some interesting iron catalysed oxidation chemistry and it is vital that the mechanism of this reaction be elucidated to determine whether it will be of biological significance upon administration of these compounds as iron chelators.Read moreRead less