The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
TOWARDS A COMPLETE DESCRIPTION OF HOW ENZYMES WORK: development of simulation methods and protocols, blind test predictions, and experimental validation. Enzymes catalyze quite fantastic chemistry under mild physiological conditions. Many special chemical concepts (such as "transition-state stabilization" and "entropy-enthalpy compensation") proposed to explain these powers are unnecessary. Uniquely for a catalyst, these powers are integral to the structure, properties and dynamics of the protei ....TOWARDS A COMPLETE DESCRIPTION OF HOW ENZYMES WORK: development of simulation methods and protocols, blind test predictions, and experimental validation. Enzymes catalyze quite fantastic chemistry under mild physiological conditions. Many special chemical concepts (such as "transition-state stabilization" and "entropy-enthalpy compensation") proposed to explain these powers are unnecessary. Uniquely for a catalyst, these powers are integral to the structure, properties and dynamics of the protein, as constrained and selected by evolution. The question is how do they work? Answering this requires energetic and thermodynamic analysis beyond current experimental techniques, but accessible by computer simulation. We aim to develop a robust toolkit of simulation methods and protocols, blind test them by predicting the mechanism of a new enzyme, with followup experimental validation.
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Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology i ....Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology into industrial applications such as rational drug design and protein engineering, as, for example, in our associated Linkage project grant, and provide novel insights into protein engineering and other sorts of design, which transcend concepts currently used in biomimetic chemistry.Read moreRead less
Sequence Data Analysis. Sequence data analysis is about extracting information included in sequences of data in which the order of sequence matters. The project aims to work with two well known research groups in Germany with complimentary expertise to support two applications in this area: analysis of biological sequence data and detection and classification of sequence images, both with a very high significance to research and industry. It is planned to investigate on the diversity and the com ....Sequence Data Analysis. Sequence data analysis is about extracting information included in sequences of data in which the order of sequence matters. The project aims to work with two well known research groups in Germany with complimentary expertise to support two applications in this area: analysis of biological sequence data and detection and classification of sequence images, both with a very high significance to research and industry. It is planned to investigate on the diversity and the commonality in both applications leading to better and faster algorithms and their hardware implementations. It is expected to train high quality postgraduates and postdoctoral fellows at Melbourne and the host institutions.Read moreRead less
Nonsmooth Optimization in Constrained Spline Interpolation. Traditional methods based on standard calculus may not work for optimization problems with constraints; however, such problems can be reformulated as nonsmooth problems that need special treatment. The project aims to approach several important problems in constrained spline interpolation and approximation, from the perspective of nonsmooth optimization. The research, which builds upon a recent breakthrough in the approach to the convex ....Nonsmooth Optimization in Constrained Spline Interpolation. Traditional methods based on standard calculus may not work for optimization problems with constraints; however, such problems can be reformulated as nonsmooth problems that need special treatment. The project aims to approach several important problems in constrained spline interpolation and approximation, from the perspective of nonsmooth optimization. The research, which builds upon a recent breakthrough in the approach to the convex best interpolation by the applicant and his collaborators, is expected to provide fundamental theory for Newton-type methods being used for these problems with a vast number of applications in data fitting and curve and surface design.Read moreRead less
Synthetic and theoretical studies of metal complexes containing carbon-rich ligands. Previous studies in my group, in conjunction with synthetic and theoretical chemistry groups at the Université de Rennes 1, France, have delineated the properties of a series of complexes containing carbon chains linking two metal centres. Having achieved a partial understanding of the features which result in good electronic communication between the metal centres via the carbon chain, the present proposal see ....Synthetic and theoretical studies of metal complexes containing carbon-rich ligands. Previous studies in my group, in conjunction with synthetic and theoretical chemistry groups at the Université de Rennes 1, France, have delineated the properties of a series of complexes containing carbon chains linking two metal centres. Having achieved a partial understanding of the features which result in good electronic communication between the metal centres via the carbon chain, the present proposal seeks to extend this collaboration to further studies which will generate related compounds in which actual eletron exchange can occur, i.e. leading to oxidation/reduction, by using compounds in which two or more different metal centres are present. This may lead to development of nano devices, e.g. molecular-scale switches. If one of the centres is activated by light, a photo-active sensor may result.Read moreRead less
A Robust Optimization Technique for Identifying Geomechanical Parameters Using In-situ Measurements. The aim of this project is to develop a robust optimisation technique for identifying geomechanical parameters for subsequent stability analysis of rock structures in particular open pits. The development involves a novel solution method based on current work in finite element method and large-scale optimisation with partial differential equation constraints. The outcomes of the project will prov ....A Robust Optimization Technique for Identifying Geomechanical Parameters Using In-situ Measurements. The aim of this project is to develop a robust optimisation technique for identifying geomechanical parameters for subsequent stability analysis of rock structures in particular open pits. The development involves a novel solution method based on current work in finite element method and large-scale optimisation with partial differential equation constraints. The outcomes of the project will provide a sophisticated numerical technique for geotechnical engineers/scientists to determine geomechanical parameters accurately from in-situ observation and displacement measurements, leading to the optimal design of rock structures in subsequent analysis.Read moreRead less
Unified approach for the stability analysis of large concrete dams due to ageing degradation. The expected outcome of this research is the availability of an innovative methodology for the safety assessment of aged concrete dams. Most of the concrete dams built in Australia and elsewhere have been in service for over 50 years. Degradation effects on aged concrete dams, and resistant ability of such aged concrete dams against hostile natural events, such as earthquakes, are of great concern for e ....Unified approach for the stability analysis of large concrete dams due to ageing degradation. The expected outcome of this research is the availability of an innovative methodology for the safety assessment of aged concrete dams. Most of the concrete dams built in Australia and elsewhere have been in service for over 50 years. Degradation effects on aged concrete dams, and resistant ability of such aged concrete dams against hostile natural events, such as earthquakes, are of great concern for engineers. The safety assessment of aged concrete dams can be done rationally by the proposed method which will provide a better knowledge of the ageing effects on concrete dams. The approach will provide a tool for rational decision-making as to the structural rehabilitation of large concrete dams affected by ageing degradation.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
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