Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields. The ability to accurately model the structural and functional aspects of biomolecular systems at an atomic level is of fundamental importance in the pharmaceutical and biotechnological industries. By developing new approaches for treating dispersion terms and transition metals we aim to improve our understanding of critical biomolecular systems such as how novel anti-cancer metal complexes interact with DNA ....Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields. The ability to accurately model the structural and functional aspects of biomolecular systems at an atomic level is of fundamental importance in the pharmaceutical and biotechnological industries. By developing new approaches for treating dispersion terms and transition metals we aim to improve our understanding of critical biomolecular systems such as how novel anti-cancer metal complexes interact with DNA and block transcription and the role various transition metals such as Cu(II) and Zn(II) stabilize the conformations of peptides involved in Alzheimer's disease. In addition by greatly expanding the range of systems that can be modeled efficiently the work will have widespread benefits in academic research as well as for industry.Read moreRead less
Development of methodology for high throughput free energy calculations in drug design applications. The aim of the project is to develop a high throughput computational screening protocol for use in fragment-based drug design. The method will have universal applications to any plausible and available drug targets. The method will accelerate drug discovery on the targets associated with diabetes, obesity, dengue, skin cancer, etc., which are the primary disease focus of Australia. Australia as a ....Development of methodology for high throughput free energy calculations in drug design applications. The aim of the project is to develop a high throughput computational screening protocol for use in fragment-based drug design. The method will have universal applications to any plausible and available drug targets. The method will accelerate drug discovery on the targets associated with diabetes, obesity, dengue, skin cancer, etc., which are the primary disease focus of Australia. Australia as a whole and the University of Queensland in particular have invested heavily in various drug discovery programs, this will be of direct benefit to the ongoing research within Australia.Read moreRead less
New Methods in the Theory and Computational Modelling of Unimolecular and Complex-Forming Bimolecular Reactions. This project will develop new theory and computational methods for the prediction of chemical reaction rates with massively increased efficiency. Complex reactions occurring in combustion which are surprisingly common, but have previously been only poorly understood. The project will make possible the application of detailed statistical and quantum dynamical theories to such complex r ....New Methods in the Theory and Computational Modelling of Unimolecular and Complex-Forming Bimolecular Reactions. This project will develop new theory and computational methods for the prediction of chemical reaction rates with massively increased efficiency. Complex reactions occurring in combustion which are surprisingly common, but have previously been only poorly understood. The project will make possible the application of detailed statistical and quantum dynamical theories to such complex reactions in order to improve the quality of chemical data which is used for modelling atmospheric change and pollution.
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To identify and to understand highly reactive surfaces for solar hydrogen production. This project aims to develop advanced technology to produce hydrogen - carbon-free fuel - from water with sunlight as the only energy input. Using clean energy to replace fossil fuels can help address the issues of energy supply and reduce carbon emissions, which is critically important for a sustainable Australia.
A multi-scale approach for modelling coupled transport in heterogeneous and anisotropic porous media. Mathematical Sciences foster interdisciplinary collaboration and underpin fundamental understanding of significant national/international research priorities in science and technology. This world-class team will advance knowledge in modelling complex systems ensuring the competitiveness of Australian research in this important field. A key outcome is a multi-scale computational strategy that can ....A multi-scale approach for modelling coupled transport in heterogeneous and anisotropic porous media. Mathematical Sciences foster interdisciplinary collaboration and underpin fundamental understanding of significant national/international research priorities in science and technology. This world-class team will advance knowledge in modelling complex systems ensuring the competitiveness of Australian research in this important field. A key outcome is a multi-scale computational strategy that can be used by engineers in Australia and France to simulate transport phenomena in porous media, which have significant environmental impact. The research will lead to publications in scientific journals and communications at national/international conferences. Research training of postdocs and PhD students is another excellent outcome of the project.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
Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledg ....Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledge of how these proteins function and how we can manipulate and enhance their properties as imaging agents. It will achieve fundamental advances in biomolecular modelling techniques, train graduates with exceedingly valuable skill sets as well as deriving knowledge that aids the development of Australia's biotech industries.Read moreRead less
Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Gree ....Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Green Fluorescent Protein - with spinoff benefits for molecular biology research in Australia through the potential for design of new fluorescent proteins.Read moreRead less
Expanding the scramjet operating envelope through oxygen enrichment. This project aims to investigate the benefits of expanding the operating envelope of scramjets to higher altitudes and speeds by enriching their fuel with oxygen. This is expected to enhance the performance and flexibility of hypersonic air-breathing engines designed to form the core of a more reliable and economical access to space system. Expected outcomes of this project are a validated understanding and mapping of how oxyge ....Expanding the scramjet operating envelope through oxygen enrichment. This project aims to investigate the benefits of expanding the operating envelope of scramjets to higher altitudes and speeds by enriching their fuel with oxygen. This is expected to enhance the performance and flexibility of hypersonic air-breathing engines designed to form the core of a more reliable and economical access to space system. Expected outcomes of this project are a validated understanding and mapping of how oxygen enrichment can augment scramjet thrust at high altitudes and speeds, and a performance evaluation of a launch system optimised for this approach. This could provide significant benefits to the performance of reusable, air-breathing launch technology, where Australia is leading the push towards commercialisation.Read moreRead less
Development and structural characterisation of carbide-derived carbon membranes and their application in separation. This research addresses a key challenge in gas separation crucial to our energy future and environmental sustainability, while harnessing the potential of carbide derived carbons. The project has a multitude of benefits for Australia, not only because it contributes to on-going research on carbon dioxide sequestration and utilization of alternate fuels, but because it will see a n ....Development and structural characterisation of carbide-derived carbon membranes and their application in separation. This research addresses a key challenge in gas separation crucial to our energy future and environmental sustainability, while harnessing the potential of carbide derived carbons. The project has a multitude of benefits for Australia, not only because it contributes to on-going research on carbon dioxide sequestration and utilization of alternate fuels, but because it will see a new generation of Australian researchers trained in multidisciplinary cutting-edge research while addressing several areas of national priority, including reducing emissions, breakthrough sciences, development of frontier technologies and advanced materials, and thereby creating new opportunities for industry.Read moreRead less