Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance thr ....Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance through collaborations with our research group. ii) During this collaboration Australian PhD students will have the opportunity to spend a few months overseas to learn about the most advanced computational techniques and interact with top researchers in the computational chemistry field.Read moreRead less
Joint Theoretical and Experimental Electron Momentum Spectroscopic Studies for DNA Bases. The study of DNA structure is an area of intense research activity and continues to reveal new levels of complexity and diversity. Recent experiments (Science, 2002) provided direct evidences of the adenine non-planarity, indicating non-rigidity of DNA bases. Electron momentum spectroscopy (EMS) has been identified to be an appropriate technique in the study of chemical binding mechanism and orbitals at mol ....Joint Theoretical and Experimental Electron Momentum Spectroscopic Studies for DNA Bases. The study of DNA structure is an area of intense research activity and continues to reveal new levels of complexity and diversity. Recent experiments (Science, 2002) provided direct evidences of the adenine non-planarity, indicating non-rigidity of DNA bases. Electron momentum spectroscopy (EMS) has been identified to be an appropriate technique in the study of chemical binding mechanism and orbitals at molecular level. The aims of the project is to study orbitals and interactions of DNA and RNA bases such as adenine, thymine (uracil), guanine and cytosine using momentum space quantum mechanics and EMS experimental techniques. The outcome of the project will improve our understanding of the DNA double helical strand structure.Read moreRead less
Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor. The gas sensors to be studied in this project can be deployed for a variety of applications, such as environmental monitoring, sensing in chemical processing plant, and gas detection for counter-terrorism, this project thus can significantly contribute to environmental protection, national security, and agriculture and pharmaceutical industries in Australia. Such mechanism understanding will also be ....Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor. The gas sensors to be studied in this project can be deployed for a variety of applications, such as environmental monitoring, sensing in chemical processing plant, and gas detection for counter-terrorism, this project thus can significantly contribute to environmental protection, national security, and agriculture and pharmaceutical industries in Australia. Such mechanism understanding will also be very useful for exploring the applications of BNNTs in nano-optical-magnetic devices, energy storage and biomaterials This project will also be important for keeping Australia in the frontier area in the research areas of nanotubes.Read moreRead less
Cumulenes and Heterocumulenes - Stellar Molecules and New Materials. This project involves the formation and characterisation of transient neutrals (formed in the mass spectrometer by neutralisation of charged precursor ions) which are either found in stellar dust clouds, or related molecules which may be either potential stellar molecules or have importance in the development of new materials. This work may lead to a better understanding of how biomolecules are formed in interstellar environs. ....Cumulenes and Heterocumulenes - Stellar Molecules and New Materials. This project involves the formation and characterisation of transient neutrals (formed in the mass spectrometer by neutralisation of charged precursor ions) which are either found in stellar dust clouds, or related molecules which may be either potential stellar molecules or have importance in the development of new materials. This work may lead to a better understanding of how biomolecules are formed in interstellar environs. The Adelaide and Berlin groups are internationally known, already with ongoing collaboration. This application seeks to extend the scope of this world-class research, and to train the premier graduate students in astrochemistry.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
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
Continuous Optimization with Linear Matrix Inequality Constraints. The proposed research is expected to lead to new insights and new joint collaborative work for both Autralian and Korean partners. Joining forces of the two teams will ensure that a full range of techniques can be utilized to provide rapid successful research outcomes. The proposed collaboration will give better opportunity to increase the visibility of the work from Korea in Australia, and vice versa. One of the key national be ....Continuous Optimization with Linear Matrix Inequality Constraints. The proposed research is expected to lead to new insights and new joint collaborative work for both Autralian and Korean partners. Joining forces of the two teams will ensure that a full range of techniques can be utilized to provide rapid successful research outcomes. The proposed collaboration will give better opportunity to increase the visibility of the work from Korea in Australia, and vice versa. One of the key national benefits is that the proposed research collaboration will provide extremly fertile ground for training postdoctoral researchers and graduate students in one of the most applicable areas of mathematics.Read moreRead less
Noncommutative geometry and applications. Noncommutative geometry is a new field of mathematical research having its origins in quantum mechanics. The main feature of this theory is that it deals with geoemtric and topological aspects of objects for which the order in which we make measurements or perform operations or observations is relevant to the outcome. This happens with microscopic systems especially those at the atomic or subatomic length scale. The methods have been motivated by and fou ....Noncommutative geometry and applications. Noncommutative geometry is a new field of mathematical research having its origins in quantum mechanics. The main feature of this theory is that it deals with geoemtric and topological aspects of objects for which the order in which we make measurements or perform operations or observations is relevant to the outcome. This happens with microscopic systems especially those at the atomic or subatomic length scale. The methods have been motivated by and found application in condensed matter physics, string theory, random media, algebraic structures and the geometry and topology of manifoldsRead moreRead less
Lifting the curse of dimensionality - bringing together the quasi Monte Carlo and sparse grid methods. This project is expected to lead to improved methods for handling high-dimensional problems (i.e. problems with many variables) that arise in finance, statistics, commerce, physics, and many other fields. In turn this could lead to significant economic benefit, especially to high-value service industries such as the finance industry. By strengthening international collaboration, it will also ....Lifting the curse of dimensionality - bringing together the quasi Monte Carlo and sparse grid methods. This project is expected to lead to improved methods for handling high-dimensional problems (i.e. problems with many variables) that arise in finance, statistics, commerce, physics, and many other fields. In turn this could lead to significant economic benefit, especially to high-value service industries such as the finance industry. By strengthening international collaboration, it will also help to maintain Australia's strong position in international research in the mathematical sciences.Read moreRead less