First Principles Design of Second-Generation Protein Stains. Proteomics is an emerging technology which has the potential to revolutionize modern biology and medicine. Extremely sensitive protein stains are a key proteomics technology, and in conjunction with gel electrophoresis, they facilitate the rapid and quantitative detection of all polypeptides in a cell. However, the tools of proteomics must rapidly advance (cheaper, greater sensitivity, more reliable, safer to handle) before the techn ....First Principles Design of Second-Generation Protein Stains. Proteomics is an emerging technology which has the potential to revolutionize modern biology and medicine. Extremely sensitive protein stains are a key proteomics technology, and in conjunction with gel electrophoresis, they facilitate the rapid and quantitative detection of all polypeptides in a cell. However, the tools of proteomics must rapidly advance (cheaper, greater sensitivity, more reliable, safer to handle) before the technology can mature to the stage where its full potential is realized. We will enable the evolution of proteomics by devising second generation fluorescent protein stains, using the environmentally-friendly natural product, epicocconone, as our design platform.Read moreRead less
Response of Proteins to External Non-Ionising Radiation: an Experimental and Computer Modelling Investigation. The expanding use of digital technologies such as mobile phones has led to major health concerns about the effects of non-ionising pulsed radiation exposure which has been shown to produce instantaneous temperature rises undetectable by normal thermometry. The health implications of exposure are not understandable without establishing molecular mechanisms by which pulsed microwaves can ....Response of Proteins to External Non-Ionising Radiation: an Experimental and Computer Modelling Investigation. The expanding use of digital technologies such as mobile phones has led to major health concerns about the effects of non-ionising pulsed radiation exposure which has been shown to produce instantaneous temperature rises undetectable by normal thermometry. The health implications of exposure are not understandable without establishing molecular mechanisms by which pulsed microwaves can cause biological effects. We aim to establish methods for studying the molecular mechanisms of protein structural and energetic changes occurring due to non-ionising radiation. The results will help our industry partner to design specific drugs as well as formulate a scientifically based standard for microwave utilisation.Read moreRead less
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
A new approach to the generation of long-lived charge-separated states in rigid Donor-Bridge-Acceptor systems. Electron transfer and energy transfer are ubiquitous in nature and they provide the key to the design of energy transducing materials. Considerable effort is being expended into studying light-induced electron transfer which leads to the formation of a charge-separated state or molecular "battery". To be useful, these batteries should have lifetimes at least in the microsecond domain ....A new approach to the generation of long-lived charge-separated states in rigid Donor-Bridge-Acceptor systems. Electron transfer and energy transfer are ubiquitous in nature and they provide the key to the design of energy transducing materials. Considerable effort is being expended into studying light-induced electron transfer which leads to the formation of a charge-separated state or molecular "battery". To be useful, these batteries should have lifetimes at least in the microsecond domain and this is not easily achieved in practice. This project will explore a new, elegant, and promising approach to the efficient generation of very long-lived charge-separated states in rigid systems, which is based on triplet sensitisation.
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3D Structure determination of biomacromolecular assemblies from sparse data. This project has direct impact on pharmaceutical research: Biomacromolecular interactions are key points for pharmaceutical intervention and detailed structural knowledge of dynamic protein interactions can significantly accelerate drug development. Australia has invested in expensive instrumentation that can be used with new laboratory methods to obtain information on delicately balanced biomacromolecular interactions, ....3D Structure determination of biomacromolecular assemblies from sparse data. This project has direct impact on pharmaceutical research: Biomacromolecular interactions are key points for pharmaceutical intervention and detailed structural knowledge of dynamic protein interactions can significantly accelerate drug development. Australia has invested in expensive instrumentation that can be used with new laboratory methods to obtain information on delicately balanced biomacromolecular interactions, and how they malfunction in disease. This project will provide a computational framework to increase the impact of this investment by integrating measurements from a range of novel technologies and developing understanding of changes in structure of large protein complexes in different functional states.Read moreRead less
Neutron Scattering in Biology. Australia's Replacement Research Reactor will be a world-class neutron source, and represents the country's largest single investment in scientific research infrastructure. It is now essential to stimulate its production of high-quality research in materials science, chemistry and biology. The applicant is a recognised world leader in the field of neutron scattering research, particularly in biology. His presence in the Bragg Institute, which manages the neutron ....Neutron Scattering in Biology. Australia's Replacement Research Reactor will be a world-class neutron source, and represents the country's largest single investment in scientific research infrastructure. It is now essential to stimulate its production of high-quality research in materials science, chemistry and biology. The applicant is a recognised world leader in the field of neutron scattering research, particularly in biology. His presence in the Bragg Institute, which manages the neutron scattering instruments on the reactor, will provide direction and impetus for the science that will be initiated there, advancing applications in materials science, medicine and biotechnology.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0989506
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
A high performance computing cluster and storage for the INTERSECT Consortium of NSW. The installation of this new supercomputing facility is an important addition to the nation's foundation research infrastructure. Of particular importance to research groups in NSW is the much needed boost in computational research and research training capacity that it will provide, enabling world leading research teams to continue their ground breaking work in an increasingly competitive international enviro ....A high performance computing cluster and storage for the INTERSECT Consortium of NSW. The installation of this new supercomputing facility is an important addition to the nation's foundation research infrastructure. Of particular importance to research groups in NSW is the much needed boost in computational research and research training capacity that it will provide, enabling world leading research teams to continue their ground breaking work in an increasingly competitive international environment. Much of the research to be supported lies in areas of national priority, including frontier technologies and Australian environmental sustainability.Read moreRead less
Free Radicals in Chemistry and Biology: A Computational Quantum Chemistry Investigation. This proposal aims to carry out state-of-the-art chemistry research using computers rather than traditional laboratory techniques. Free radicals, which have widespread importance in the multibillion dollar polymer and health industries, form the centrepiece of the proposal. These are highly reactive substances that are difficult to study by conventional experimental techniques but ideal to study using compu ....Free Radicals in Chemistry and Biology: A Computational Quantum Chemistry Investigation. This proposal aims to carry out state-of-the-art chemistry research using computers rather than traditional laboratory techniques. Free radicals, which have widespread importance in the multibillion dollar polymer and health industries, form the centrepiece of the proposal. These are highly reactive substances that are difficult to study by conventional experimental techniques but ideal to study using computers. The increased understanding of free radicals that will stem from this research may help in dealing with ageing, and afflictions such as hardening of the arteries and vitamin B12 deficiency. It will also result in the training at the highest level of new generations of chemists in this exciting field of "chemistry with computers".Read moreRead less
Computational Quantum Chemistry Study of Molecular Structures, Stabilities and Reactions. Computational quantum chemistry is revolutionizing the study and practice of chemistry. We will use state-of-the-art computer calculations to investigate chemical structures, stabilities and reactions, particularly for free radicals. Radicals are of great importance in chemistry, biology and polymer science, but are difficult to study experimentally. We will use the computer calculations to determine how ....Computational Quantum Chemistry Study of Molecular Structures, Stabilities and Reactions. Computational quantum chemistry is revolutionizing the study and practice of chemistry. We will use state-of-the-art computer calculations to investigate chemical structures, stabilities and reactions, particularly for free radicals. Radicals are of great importance in chemistry, biology and polymer science, but are difficult to study experimentally. We will use the computer calculations to determine how to make radicals more stable, how they react to produce polymers, how they cause damage to proteins, and how they are involved in helping vitamin B12 make reactions go faster. We will create new methodologies in order to reliably achieve these goals.Read moreRead less
The Development of Computer-Aided Molecular Modelling and Drug Design Techniques for Flexible Enzyme Targets - New Anti-HIV Agents. The dynamic motion of proteins upon binding of small molecules is crucial in many cases for the function of the protein or for the function of drugs acting upon the protein. Current methods in computer-aided design of small molecules binding to proteins do not take this protein flexibility fully into account. This project intends to develop molecular dynamics simula ....The Development of Computer-Aided Molecular Modelling and Drug Design Techniques for Flexible Enzyme Targets - New Anti-HIV Agents. The dynamic motion of proteins upon binding of small molecules is crucial in many cases for the function of the protein or for the function of drugs acting upon the protein. Current methods in computer-aided design of small molecules binding to proteins do not take this protein flexibility fully into account. This project intends to develop molecular dynamics simulation techniques for this purpose, initially using the HIV reverse transcriptase enzyme as the target protein. The methods developed will, however, be universally applicable. The project further aims to design, synthesise and test novel medicinal agents specifically against drug resistance in HIV.Read moreRead less