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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
Discovery Early Career Researcher Award - Grant ID: DE170101403
Funder
Australian Research Council
Funding Amount
$360,000.00
Summary
Alloy catalyst design for synthesis of graphene and boron nitride sheets. This project aims to use computational methods to determine the optimal catalyst for growth of high quality, continuous films, a crucial scientific problem in the synthesis of two dimensional materials. It will use first-principles calculations to explore the growth of graphene and hexagonal boron nitride on several designed alloy catalysts and develop a physical model to understand the mechanism of the chemical vapour dep ....Alloy catalyst design for synthesis of graphene and boron nitride sheets. This project aims to use computational methods to determine the optimal catalyst for growth of high quality, continuous films, a crucial scientific problem in the synthesis of two dimensional materials. It will use first-principles calculations to explore the growth of graphene and hexagonal boron nitride on several designed alloy catalysts and develop a physical model to understand the mechanism of the chemical vapour deposition growth of the materials. The alloy catalyst design is expected to lead to experimental routes to synthesise high-quality and large-area graphene and hexagonal boron nitride films and accelerate the industrial application of two-dimensional nanomaterials. This will promote their application in catalysis, sensors, electronics, energy storage and increase Australia’s competitive advantage in synthesis of high-performance materials.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE140101268
Funder
Australian Research Council
Funding Amount
$386,820.00
Summary
Stochastic mathematical modelling of the Wnt signalling pathway. The Wnt signalling pathway is pivotal in multicellular organisms, regulating cellular processes such as proliferation, apoptosis and migration. Faulty Wnt signalling is associated with degenerative diseases, developmental disorders and cancers and is therefore a potential target for therapeutic drugs. This project will perform a stochastic spatial simulation of the Wnt signalling pathway which will be matched to experimental data. ....Stochastic mathematical modelling of the Wnt signalling pathway. The Wnt signalling pathway is pivotal in multicellular organisms, regulating cellular processes such as proliferation, apoptosis and migration. Faulty Wnt signalling is associated with degenerative diseases, developmental disorders and cancers and is therefore a potential target for therapeutic drugs. This project will perform a stochastic spatial simulation of the Wnt signalling pathway which will be matched to experimental data. The model will be extended to integrate with the cell cycle. Increased proliferation in tumours has been linked to mutations in Wnt components. Using the extended model, the effect of Wnt-targeting therapeutic cancer drugs on cancer cell proliferation rates will be predicted and compared to experiments.Read moreRead less
Formation, photochemistry and fate of gas-phase peroxyl radicals. This project aims to understand how peroxyl radical reactions modulate the composition of air. The gas-phase chemical reactions of organic peroxyl radicals contribute to air quality in clean and polluted environments. However, experimental observations of these reaction intermediates and the complex mechanisms governing their formation and fate are limited. This project will use mass spectrometry and laser-based methods to interro ....Formation, photochemistry and fate of gas-phase peroxyl radicals. This project aims to understand how peroxyl radical reactions modulate the composition of air. The gas-phase chemical reactions of organic peroxyl radicals contribute to air quality in clean and polluted environments. However, experimental observations of these reaction intermediates and the complex mechanisms governing their formation and fate are limited. This project will use mass spectrometry and laser-based methods to interrogate the chemical and photochemical reactions of peroxyl radicals in the gas phase. This project expects to understand the composition and dynamics of the troposphere and inform strategies to improve air quality.Read moreRead less
How do biomolecules control excited-state dynamics? This project will use a combined theoretical and experimental approach to find out why non-fluorescent dyes become fluorescent when they bind certain biomolecules. This project's science will help guide the development of smart, biomimetic energy technologies and increase our understanding of how light powers living things.