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
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.
Stochastic Modelling of Genetic Regulatory Networks: Subtitle - Genetic Regulation is a Noisy Business. The completion of the human genome marked the culmination of one hundred years of reductionist science in cell biology. Although further bioinformatics analysis will continue, the focus is shifting towards synthesis and understanding how the regulatory genetic components dynamically interact to form functional phenotypes. The key to this is the understanding of the roles of stochasticity in ....Stochastic Modelling of Genetic Regulatory Networks: Subtitle - Genetic Regulation is a Noisy Business. The completion of the human genome marked the culmination of one hundred years of reductionist science in cell biology. Although further bioinformatics analysis will continue, the focus is shifting towards synthesis and understanding how the regulatory genetic components dynamically interact to form functional phenotypes. The key to this is the understanding of the roles of stochasticity in cellular processes. This project will explore these roles and will develop an integrated complex systems modelling, simulation and visualisation framework. This will be used on an exemplar application for lineage commitment in haematopoiesis and for exploring and validating genetic regulatory models in general.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE150101854
Funder
Australian Research Council
Funding Amount
$330,000.00
Summary
Exploring A New Family of 2D Heterogeneous Topological Insulator. The project aims to reveal a new family of two-dimensional heterostructure topological insulators by extensive theoretical simulations, and develop feasible approaches to control the topological phase, thus enabling their use in practical nanodevice applications. The project aims not only to advance knowledge in material chemistry and condensed matter physics, but also to lead to technology revolutions in information technology, c ....Exploring A New Family of 2D Heterogeneous Topological Insulator. The project aims to reveal a new family of two-dimensional heterostructure topological insulators by extensive theoretical simulations, and develop feasible approaches to control the topological phase, thus enabling their use in practical nanodevice applications. The project aims not only to advance knowledge in material chemistry and condensed matter physics, but also to lead to technology revolutions in information technology, clean energy generation and cooling devices based on topological insulators. The outcomes are expected to produce new technology applications in electronics, communications, information technology, data storage and transportation.Read moreRead less
Multiscale stochastic modelling of genetic regulatory mechanisms. The completion of the human genome marked the culmination of one hundred years of reductionist science in cell biology. Although further bioinformatics analysis will continue, the focus is shifting towards synthesis and understanding how the regulatory genetic components dynamically interact to form functional phenotypes. The key to this is the understanding of the roles of stochasticity in cellular processes. This project will ex ....Multiscale stochastic modelling of genetic regulatory mechanisms. The completion of the human genome marked the culmination of one hundred years of reductionist science in cell biology. Although further bioinformatics analysis will continue, the focus is shifting towards synthesis and understanding how the regulatory genetic components dynamically interact to form functional phenotypes. The key to this is the understanding of the roles of stochasticity in cellular processes. This project will explore these roles and will develop an integrated complex systems modelling, simulation and visualisation framework for exploring and validating genetic regulatory models in general. This will be used on an exemplar application for understanding the induction process in lambda phage.Read moreRead less
Qualitative and quantitative modelling of hydraulic fracturing of brittle materials. Few technologies have caused more concern in the general population than the so called hydraulic fracturing technique, applied to enhance the hydraulic conductivity of resource-bearing rocks by injecting high pressure fluids. The concern revolves around uncertainty with leakage of used chemicals to overlying aquifers, unwanted seismic events and surface subsidence. This research, combining experimental and compu ....Qualitative and quantitative modelling of hydraulic fracturing of brittle materials. Few technologies have caused more concern in the general population than the so called hydraulic fracturing technique, applied to enhance the hydraulic conductivity of resource-bearing rocks by injecting high pressure fluids. The concern revolves around uncertainty with leakage of used chemicals to overlying aquifers, unwanted seismic events and surface subsidence. This research, combining experimental and computational investigations, aims to establish fundamental understanding of key processes controlling fracture formation in brittle materials (coal seams and porous rocks) under the action of hydraulic fracturing. The research outcomes will help to assess and minimise the risks associated with the hydraulic fracturing technology. Read moreRead less
Force Fields for Structure Refinement and Computational Drug Design. The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which inter-atomic interactions are represented. Highly optimised and well-validated interaction parameters are available for common biomolecules, such as amino acids, sugars and lipids, but not for co-factors, substrates and potential drug molecules, or ot ....Force Fields for Structure Refinement and Computational Drug Design. The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which inter-atomic interactions are represented. Highly optimised and well-validated interaction parameters are available for common biomolecules, such as amino acids, sugars and lipids, but not for co-factors, substrates and potential drug molecules, or other molecules of interest such as polymers and dendrimers. The aim of this project is to develop and validate geometric and interaction parameters (force fields) for complex organic molecules and use these to facilitate bio-molecular structure refinement and computational drug design.Read moreRead less
Improving empirical force fields: a big-data approach. This project aims to improve the ability to represent the thermodynamic properties of molecules of biological, pharmaceutical or materials interest by developing force fields capable of describing a diverse range of molecules both consistently and with high fidelity. The project aims to exploit a rapidly expanding, in-house database of parameterized molecular structures to develop highly optimised, well-validated parameters that are both con ....Improving empirical force fields: a big-data approach. This project aims to improve the ability to represent the thermodynamic properties of molecules of biological, pharmaceutical or materials interest by developing force fields capable of describing a diverse range of molecules both consistently and with high fidelity. The project aims to exploit a rapidly expanding, in-house database of parameterized molecular structures to develop highly optimised, well-validated parameters that are both consistent and transferable, enabling molecules of any size or complexity to be parameterised with a fidelity currently only possible for simple organics. This will provide significant benefits, such as helping to improve the accuracy and reliability of ligand: protein complexes determined experimentally, a limiting factor in computational drug design.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.