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
Self organization in (bio)molecular systems: Simulating the folding and aggregation of peptides, proteins and lipids. Molecular self-assembly is a basic property of living systems. Most proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines. Understanding how this occurs is a fundamental theoretical challenge with widespread application. Work will focus on developing methodology to simulate, computationally, the folding and aggrega ....Self organization in (bio)molecular systems: Simulating the folding and aggregation of peptides, proteins and lipids. Molecular self-assembly is a basic property of living systems. Most proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines. Understanding how this occurs is a fundamental theoretical challenge with widespread application. Work will focus on developing methodology to simulate, computationally, the folding and aggregation of peptides, proteins, and lipids. The aim is to accurately predict the structures of small peptides in solution and to refine crude models of larger molecules (complexes). This will facilitate the development of peptide based therapeutics and is essential in exploiting the growing volume of genetic information in biology and medicine.Read moreRead less
Development of Superflux Carbon Nanotube Membranes for Gas Separation. The project seeks to develop gas separation membranes displaying superfluxes - throughputs 10 to 100 times higher than current systems, with lower operating costs. There is compelling evidence that very high flow rates are achievable and they have been shown for single gas transport. Theory predicts that highly selective separations are possible, but this has not yet been experimentally shown - a key outcome from this proje ....Development of Superflux Carbon Nanotube Membranes for Gas Separation. The project seeks to develop gas separation membranes displaying superfluxes - throughputs 10 to 100 times higher than current systems, with lower operating costs. There is compelling evidence that very high flow rates are achievable and they have been shown for single gas transport. Theory predicts that highly selective separations are possible, but this has not yet been experimentally shown - a key outcome from this project. The applications are widespread and include separation of carbon dioxide from power station flue gas for sequestration, purification of natural gas and provision of pure component gases such as oxygen and nitrogen amongst others.Read moreRead less
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
Common recognition elements in protein active sites: Improving the efficiencies of drug discovery. The three key contributions of biotechnology to the pharmaceutical industry are the identification of novel therapeutic targets, the creation of libraries of chemical diversity, and the high throughput screening of the libraries against the targets to create new leads. Australian research institutes and biotechnology companies are strong in the identification of novel targets, but weaker in the oth ....Common recognition elements in protein active sites: Improving the efficiencies of drug discovery. The three key contributions of biotechnology to the pharmaceutical industry are the identification of novel therapeutic targets, the creation of libraries of chemical diversity, and the high throughput screening of the libraries against the targets to create new leads. Australian research institutes and biotechnology companies are strong in the identification of novel targets, but weaker in the other two areas. The research outlined in this proposal has the potential to lead to efficient drug discovery. Success in this project will support the Australian pharmaceutical sector, lead to job creation and will have social impact through the generation of better medicines.Read moreRead less
Molecular Modelling of Growth Mechanisms and Electronic Properties of Nanostructured Metal-Oxides. This proposal falls in the Australia National Research Priority area of advanced materials. The growth and functionality of nanostructured metal oxides will be simulated using both first principle calculations and molecular dynamic simulations. It will lead to important photonic nanomaterials for maintaining good health, drug delivery and cancer treatment, thus contributing to Australian health car ....Molecular Modelling of Growth Mechanisms and Electronic Properties of Nanostructured Metal-Oxides. This proposal falls in the Australia National Research Priority area of advanced materials. The growth and functionality of nanostructured metal oxides will be simulated using both first principle calculations and molecular dynamic simulations. It will lead to important photonic nanomaterials for maintaining good health, drug delivery and cancer treatment, thus contributing to Australian health care industry. The methodology to be developed in this project will also contribute to the science of molecular simulations and photonic nanomaterials.Read moreRead less
Quantum Induced Kinetic Molecular Sieving of Hydrogen Isotopes in Nanoporous Materials. This research addresses a key challenge in gas separation; that of separation of deuterium from hydrogen, while advancing the molecular science of adsorption and transport of light gases in molecularly confined spaces. This project has a multitude of benefits for Australia, not only because of the economic potential of deuterium, but because it will see a new generation of Australian researchers trained in mu ....Quantum Induced Kinetic Molecular Sieving of Hydrogen Isotopes in Nanoporous Materials. This research addresses a key challenge in gas separation; that of separation of deuterium from hydrogen, while advancing the molecular science of adsorption and transport of light gases in molecularly confined spaces. This project has a multitude of benefits for Australia, not only because of the economic potential of deuterium, 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 breakthrough sciences, and development of frontier technologies, and thereby creating new opportunities for industry.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
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
Entanglement renormalization: a new route to strongly correlated fermions and novel states of matter in two dimensions. The expected outcome of the research program is a significant boost in our understanding of strongly correlated fermion systems, which will reinforce Australia's competitiveness and international profile in aspects of breakthrough science and frontier technologies. By strengthening both the underpinning theory and innovative computational tools to study fermion systems, and by ....Entanglement renormalization: a new route to strongly correlated fermions and novel states of matter in two dimensions. The expected outcome of the research program is a significant boost in our understanding of strongly correlated fermion systems, which will reinforce Australia's competitiveness and international profile in aspects of breakthrough science and frontier technologies. By strengthening both the underpinning theory and innovative computational tools to study fermion systems, and by applying them to specific problems of recognized importance, this program will have direct implications in condensed matter physics and will exert significant influence in areas such as quantum chemistry, particle, nuclear and atomic physics, quantum computing, quantum atom optics and nanotechnology.Read moreRead less