Understanding and predicting small molecule binding to G protein-coupled receptors (GPCRs). The discovery of new treatments for serious diseases is a time consuming and expensive process. Our work involves developing and testing new computational modelling approaches with experimental validation for the understanding and prediction of how current and new drugs interact with their targets, and these methods can be extended for improved understanding of how other proteins work. Our approaches have ....Understanding and predicting small molecule binding to G protein-coupled receptors (GPCRs). The discovery of new treatments for serious diseases is a time consuming and expensive process. Our work involves developing and testing new computational modelling approaches with experimental validation for the understanding and prediction of how current and new drugs interact with their targets, and these methods can be extended for improved understanding of how other proteins work. Our approaches have the potential to increase the speed, reduce the cost and lead to the discovery of new treatments for serious crippling diseases such as anxiety, depression, diabetes, and obesity. Read moreRead less
Protein self-assembly on surfaces, interfaces and nanoparticles. Surfaces such as those presented by an air-liquid interface or air-borne nanoparticles exert significant effects on protein aggregation in biological environments. We will develop a comprehensive theoretical and experimental approach to study the effects of such surfaces on the self assembly of proteins leading to disease causing amyloid fibrils. This will provide a molecular level understanding of protein self-association and a ....Protein self-assembly on surfaces, interfaces and nanoparticles. Surfaces such as those presented by an air-liquid interface or air-borne nanoparticles exert significant effects on protein aggregation in biological environments. We will develop a comprehensive theoretical and experimental approach to study the effects of such surfaces on the self assembly of proteins leading to disease causing amyloid fibrils. This will provide a molecular level understanding of protein self-association and a rational basis for the design of inhibitors to stop protein aggregation. The work will also establish design principles for new nanomaterials via the controlled self assembly of proteins on surfaces.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
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
Why is the photosynthetic CO2-fixing enzyme, Rubisco, so inefficient? Dissection of the catalytic chemistry by computational simulation and experimental testing. Fixation of CO2 by the enzyme Rubisco during photosynthesis produces organic compounds which feed all life. Despite this critical role, Rubisco catalyses its reaction sluggishly and, worse, discriminates poorly between CO2 and O2, leading to useless products. Our combined expertise equips us to analyse Rubisco's mechanism using quantum- ....Why is the photosynthetic CO2-fixing enzyme, Rubisco, so inefficient? Dissection of the catalytic chemistry by computational simulation and experimental testing. Fixation of CO2 by the enzyme Rubisco during photosynthesis produces organic compounds which feed all life. Despite this critical role, Rubisco catalyses its reaction sluggishly and, worse, discriminates poorly between CO2 and O2, leading to useless products. Our combined expertise equips us to analyse Rubisco's mechanism using quantum-chemical methods and then test predictions experimentally. We will capitalise on our previous successful studies of Rubisco by addressing emergent issues which are the keys to understanding catalytic efficiency and CO2/O2 selectivity: the roles of a carbamylated lysine; the way CO2 addition is rendered irreversible; and the spin inversion inherent in O2 addition.Read moreRead less
Theory and Applications of Computer-Intensive Statistical Methods. The availability of powerful computing equipment has had a dramatic impact on statistical methods and thinking. It has motivated development of novel approaches to data analysis, whose conception
and appreciation, even their application, often demand sophisticated and complex theoretical methods. In this context, the project will develop new approaches to solving non-standard statistical problems. These techniques will eithe ....Theory and Applications of Computer-Intensive Statistical Methods. The availability of powerful computing equipment has had a dramatic impact on statistical methods and thinking. It has motivated development of novel approaches to data analysis, whose conception
and appreciation, even their application, often demand sophisticated and complex theoretical methods. In this context, the project will develop new approaches to solving non-standard statistical problems. These techniques will either have direct application to solving practical problems of national or community concern, or provide a better understanding of the nature of such problems.Read moreRead less
Bio-inspired speech analysis: Specialised information processing of vocalisations in the auditory brainstem. This project has the potential to benefit bionic ear and hearing aid users through the development of signal processing methods that mimic the amazing abilities of the brain. Speech perception performance by bionic ear users has reached a plateau and these new strategies could produce the breakthrough needed to provide the next increase in performance. The benefit for greater improved hea ....Bio-inspired speech analysis: Specialised information processing of vocalisations in the auditory brainstem. This project has the potential to benefit bionic ear and hearing aid users through the development of signal processing methods that mimic the amazing abilities of the brain. Speech perception performance by bionic ear users has reached a plateau and these new strategies could produce the breakthrough needed to provide the next increase in performance. The benefit for greater improved hearing has enormous benefit and potential for improving the quality of life of the hearing impaired, especially those with severe and profound hearing loss. In addition, the algorithms may provide more robust automatic speech recognition, making this technology more useful in everyday situations; the markets that this would open up are enormous.Read moreRead less
Modelling with stochastic differential equations. We will develop methodology for modelling and analysis of phenomena subjected to random and uncertain influences, such as behaviour of investors in the market, evolution of economy, values of stocks and ant colonies. This methodology will enable scientists to achieve more accurate description and analysis of their models and provide better understanding of these phenomena. Creating the tools for understanding such complex systems will have far re ....Modelling with stochastic differential equations. We will develop methodology for modelling and analysis of phenomena subjected to random and uncertain influences, such as behaviour of investors in the market, evolution of economy, values of stocks and ant colonies. This methodology will enable scientists to achieve more accurate description and analysis of their models and provide better understanding of these phenomena. Creating the tools for understanding such complex systems will have far reaching benefits both nationally and internationally and will allow Australia to strengthen its position in international research. The project will also provide for postgraduate training and international scientific exchange.Read moreRead less
Stochastic systems with applications to Biology and Finance. This project is concerned with stochastic systems. These mathematical systems, which are controlled by statistical uncertainty and variability, have profound importance in the fields of biology and finance. They are recognised worldwide as being of primary scientific importance. Important questions to be examined are: 1) Branching processes in DNA Polymerase Chain Reaction, 2) long term stationarity in metastable systems, and 3) Sto ....Stochastic systems with applications to Biology and Finance. This project is concerned with stochastic systems. These mathematical systems, which are controlled by statistical uncertainty and variability, have profound importance in the fields of biology and finance. They are recognised worldwide as being of primary scientific importance. Important questions to be examined are: 1) Branching processes in DNA Polymerase Chain Reaction, 2) long term stationarity in metastable systems, and 3) Stochastic Volatility in Finance. The answers to these questions will underpin the statistical theory for potential breakthroughs in the respective areas. This project will contribute to the theory and applications of Stochastic Processes, as well as modelling in biology and finance.Read moreRead less
Stochastic methods for studying models of infection and abundance. The outcomes of this project will have immense benefit to Australia. They impact upon two areas of national importance, namely ensuring an environmentally sustainable Australia, and safeguarding Australia. In particular, the project will provide models, methodology and optimal strategies for sustainable use of Australia's biodiversity, for protecting Australia from invasive diseases and pests, and for protecting Australia from te ....Stochastic methods for studying models of infection and abundance. The outcomes of this project will have immense benefit to Australia. They impact upon two areas of national importance, namely ensuring an environmentally sustainable Australia, and safeguarding Australia. In particular, the project will provide models, methodology and optimal strategies for sustainable use of Australia's biodiversity, for protecting Australia from invasive diseases and pests, and for protecting Australia from terrorism and crime. Special focus will be given to the control of invasive species, the control of emerging infections, and the optimal allocation of resources. The current risks posed by invasive diseases and pests, and the alarming rate of destruction of biodiversity, warrant urgent funding of this project.Read moreRead less