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
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
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Increasing the Efficiency of Biomolecular Simulations. This program will 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 t ....Increasing the Efficiency of Biomolecular Simulations. This program will 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. It will also provide opportunities for the training and development of young Australian researchers with top European laboratories. 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