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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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
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
Improved Nanoscale and Molecular Models for Nanostructured Carbons, and their Applications in Simulation of Confined Fluids. This project has a multitude of benefits for Australia, a key one of which is the promotion of cross-disciplinary interaction and collaboration to conduct leading edge research in a technologically important area. In addition the project will utilize two PhD students who will be trained in research, and gain a broad range of skills in this multifaceted project involving t ....Improved Nanoscale and Molecular Models for Nanostructured Carbons, and their Applications in Simulation of Confined Fluids. This project has a multitude of benefits for Australia, a key one of which is the promotion of cross-disciplinary interaction and collaboration to conduct leading edge research in a technologically important area. In addition the project will utilize two PhD students who will be trained in research, and gain a broad range of skills in this multifaceted project involving theory, simulation and experiment. The research, grounded in molecular fundamentals, will also lead to the development of advanced tools for adsorption process modelling, useful in process design and scale-up, and contribute to Goal 1 of National Priority Area 3: Frontier Technologies for Building and Transforming Australian Industries.Read moreRead less
Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor. The gas sensors to be studied in this project can be deployed for a variety of applications, such as environmental monitoring, sensing in chemical processing plant, and gas detection for counter-terrorism, this project thus can significantly contribute to environmental protection, national security, and agriculture and pharmaceutical industries in Australia. Such mechanism understanding will also be ....Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor. The gas sensors to be studied in this project can be deployed for a variety of applications, such as environmental monitoring, sensing in chemical processing plant, and gas detection for counter-terrorism, this project thus can significantly contribute to environmental protection, national security, and agriculture and pharmaceutical industries in Australia. Such mechanism understanding will also be very useful for exploring the applications of BNNTs in nano-optical-magnetic devices, energy storage and biomaterials This project will also be important for keeping Australia in the frontier area in the research areas of nanotubes.Read moreRead less
Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models t ....Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.Read moreRead less
From structures to systems: A hierachical approach to understanding sub-cellular components. This program will dramatically extend the range of biomolecular systems that can be modelled with near atomistic precision. It will provide a better understanding of the structure and function of proteins involved in the regulation of membrane fusion and fission as well as shedding light on the assembly of large-scale protein-protein and protein-membrane complexes in general. The work will help place Au ....From structures to systems: A hierachical approach to understanding sub-cellular components. This program will dramatically extend the range of biomolecular systems that can be modelled with near atomistic precision. It will provide a better understanding of the structure and function of proteins involved in the regulation of membrane fusion and fission as well as shedding light on the assembly of large-scale protein-protein and protein-membrane complexes in general. The work will help place Australia at the forefront of developing simulation techniques in biomolecular systems, which are widely used within the chemical and pharmaceutical industries for modelling processes ranging from protein-drug interactions to the phase behaviour of lipids and surfactants. Read moreRead less