Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions. Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advanc ....Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions. Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advancement of emerging technologies in nanoscience, porous materials, membrane transport and drug design will benefit from this capability. The project therefore addresses the Priority Goal 'Breakthrough science'. A PhD student and an Early Career Research will be trained in research, gaining a range of valuable skills in theory and simulation. Read moreRead less
Fluctuations in the properties of nonequilibrium fluids and the influence of thermostatting mechanisms. The behaviour of nonequilibrium fluids will be studied by combining ideas from liquid state theory, statistical mechanics and dynamical systems theory. This work will result in development and testing of mathematical expressions (Fluctuation Theorems) that are consistent with the Second Law of Thermodynamics, which determines the direction of any change in any macroscopic system, but are also ....Fluctuations in the properties of nonequilibrium fluids and the influence of thermostatting mechanisms. The behaviour of nonequilibrium fluids will be studied by combining ideas from liquid state theory, statistical mechanics and dynamical systems theory. This work will result in development and testing of mathematical expressions (Fluctuation Theorems) that are consistent with the Second Law of Thermodynamics, which determines the direction of any change in any macroscopic system, but are also applicable to microscopic systems. The expressions will determine the probability that finite sized systems will violate the Second Law for small periods of time and will therefore contribute to development of a fundamental understanding of microscopic systems and the development of nanotechnology.
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Fluid properties and chaotic dynamics in equilibrium and nonequilibrium states. Over the last decade a revolution has been taking place in nonequilibrium statistical mechanics [Physics Today, Sept, 2002]. This revolution is characterized by adapting the mathematical theory of chaos to nonequilibrium statistical mechanics. Fundamental new theorems and algorithms for computing transport coefficients have been derived. The CIs have played a key role in this revolution. We seek to broaden these dev ....Fluid properties and chaotic dynamics in equilibrium and nonequilibrium states. Over the last decade a revolution has been taking place in nonequilibrium statistical mechanics [Physics Today, Sept, 2002]. This revolution is characterized by adapting the mathematical theory of chaos to nonequilibrium statistical mechanics. Fundamental new theorems and algorithms for computing transport coefficients have been derived. The CIs have played a key role in this revolution. We seek to broaden these developments by: generalizing a theorem which relates transport coefficients to chaoticity; detailed studies of the influence of thermostatting mechanisms on nonequilibrium chaoticity and fluctuations, and by understanding the range of applicability of a nonequilibrium fluctuation theorem for non-isoenergetic systems.Read moreRead less
Non-invasive diagnosis using micropatches that sample biomarkers from skin. We are developing a technology called the micropatch that is laid onto the surface of the skin. When the patch is pulled away, it retains proteins found in the subsurface skin layers. We believe that by analysing these proteins we will be able to diagnose diseases like cancer earlier and therefore have a better chance of treating them successfully. The process is painless, and doctors already use it to give drugs and vac ....Non-invasive diagnosis using micropatches that sample biomarkers from skin. We are developing a technology called the micropatch that is laid onto the surface of the skin. When the patch is pulled away, it retains proteins found in the subsurface skin layers. We believe that by analysing these proteins we will be able to diagnose diseases like cancer earlier and therefore have a better chance of treating them successfully. The process is painless, and doctors already use it to give drugs and vaccines. In the future we hope that our technology will be simple enough for routine diagnosis, even in the Outback where doctors are hundreds of kilometres awayRead moreRead less
Multimodal biomedical imaging probes: development of advanced polymer nanocomposite devices for oncology. Despite significant research being directed toward cancer treatment, 7.6 million people died world wide in 2007. Early detection and treatment is widely recognised as being effective in significantly reducing mortality rates. Biomedical imaging techniques are routinely used for detection and staging of many cancers. However, greater sensitivity is required so that these techniques can be app ....Multimodal biomedical imaging probes: development of advanced polymer nanocomposite devices for oncology. Despite significant research being directed toward cancer treatment, 7.6 million people died world wide in 2007. Early detection and treatment is widely recognised as being effective in significantly reducing mortality rates. Biomedical imaging techniques are routinely used for detection and staging of many cancers. However, greater sensitivity is required so that these techniques can be applied to very early detection of tumours. To overcome this short-coming the next generation of imaging probes will be developed, which will require fundamental investigations in polymer and nanomaterials science to maximise imaging sensitivity and extend probe functionality. Successful outcomes will lead to significant benefits to healthcare in Australia.Read moreRead less
Beyond Microarrays: Nano-Scaled Devices for High Throughput Biomolecular Sensing. Current developments in Nanoscience and Nanotechnology hold many promises in terms of revolutionising our industrial base, transforming biology, medical science and practice. This project strives to achieve some of these aims by, for the first time, building and testing nano-scaled devices with the capability to 'read' massive amounts of biological information. With the recent completion of the Human Genome proje ....Beyond Microarrays: Nano-Scaled Devices for High Throughput Biomolecular Sensing. Current developments in Nanoscience and Nanotechnology hold many promises in terms of revolutionising our industrial base, transforming biology, medical science and practice. This project strives to achieve some of these aims by, for the first time, building and testing nano-scaled devices with the capability to 'read' massive amounts of biological information. With the recent completion of the Human Genome project, major opportunities exist to provide spectacular advances in human health care (eg, via personalised medicine) provided that appropriate high-throughput biological reading devices can be developed. In developing such devices, this project also aims to substantially catalyse the Australian Nanotechnology/Biotechnology industry.Read moreRead less
Development of methodology for high throughput free energy calculations in drug design applications. The aim of the project is to develop a high throughput computational screening protocol for use in fragment-based drug design. The method will have universal applications to any plausible and available drug targets. The method will accelerate drug discovery on the targets associated with diabetes, obesity, dengue, skin cancer, etc., which are the primary disease focus of Australia. Australia as a ....Development of methodology for high throughput free energy calculations in drug design applications. The aim of the project is to develop a high throughput computational screening protocol for use in fragment-based drug design. The method will have universal applications to any plausible and available drug targets. The method will accelerate drug discovery on the targets associated with diabetes, obesity, dengue, skin cancer, etc., which are the primary disease focus of Australia. Australia as a whole and the University of Queensland in particular have invested heavily in various drug discovery programs, this will be of direct benefit to the ongoing research within Australia.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0560680
Funder
Australian Research Council
Funding Amount
$901,862.00
Summary
Vibrational Spectroscopy Microprobe/FESEM/AFM Imaging of Cells, Tissues and Materials. State-of-the-art vibrational mapping and imaging equipment (integrated with a field-emission scanning electron microscope (FESEM) and an atomic force microscope (AFM)) will provide enabling technologies for cutting-edge research in disease diagnosis, identification of pathogens, mapping of the entry and distribution of pharmaceutics into cells, and materials research. An InVia Renishaw Raman spectrometer (sub ....Vibrational Spectroscopy Microprobe/FESEM/AFM Imaging of Cells, Tissues and Materials. State-of-the-art vibrational mapping and imaging equipment (integrated with a field-emission scanning electron microscope (FESEM) and an atomic force microscope (AFM)) will provide enabling technologies for cutting-edge research in disease diagnosis, identification of pathogens, mapping of the entry and distribution of pharmaceutics into cells, and materials research. An InVia Renishaw Raman spectrometer (sub-micron spatial positioning and micron spatial resolution) will be interfaced to an FEI Quanta FESEM for combined Raman (spectroscopic), EDS and SEM (morphological) imaging/mapping at the sub-cellular level. Complementary new-generation Raman and IR spectrometer upgrades will provide an integrated world-class equipment platform.Read moreRead less