Realistic models of permeation in ion channels. Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operati ....Realistic models of permeation in ion channels. Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operation and seeking cures for diseases caused by their malfunction. This project aims to develop accurate ion-protein-water interactions for permeation models based on stochastic and molecular dynamics simulations using both classical and quantum mechanical methods.Read moreRead less
pH Switching of Radical Reactivity and Orbital Conversion. Radicals are reactive species that have an unpaired electron, which is usually located in the highest occupied orbital. This proposal uses a combination of theory and experiment to design a new class of radical anions whose unpaired electron is not the highest occupied orbital, and whose electronic configuration reverts to the normal aufbau configuration upon protonation. These special radical anions will display unprecedented radical st ....pH Switching of Radical Reactivity and Orbital Conversion. Radicals are reactive species that have an unpaired electron, which is usually located in the highest occupied orbital. This proposal uses a combination of theory and experiment to design a new class of radical anions whose unpaired electron is not the highest occupied orbital, and whose electronic configuration reverts to the normal aufbau configuration upon protonation. These special radical anions will display unprecedented radical stability that is pH switchable, as well as ferromagnetism and conductivity upon oxidation. This project will exploit these unusual properties in the design of pH-switchable protecting groups for radicals for synthesis and polymerisation, and determine their role in oxidative stress and enzyme kinetics.Read moreRead less
Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linea ....Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.Read moreRead less
Quantum-chemical design of stereoregular polyphosphines for nanowires. In this project we will be designing and producing stereoregular polyphosphines that can self-assemble gold and silver complexes that mimic the molecular architectures of DNA and certain proteins. The longer gold complexes will behave as insulated nanowires, and are an exciting prospect for the development of nanotechnological devices. The shorter silver and gold complexes are expected to have significant antitumour propertie ....Quantum-chemical design of stereoregular polyphosphines for nanowires. In this project we will be designing and producing stereoregular polyphosphines that can self-assemble gold and silver complexes that mimic the molecular architectures of DNA and certain proteins. The longer gold complexes will behave as insulated nanowires, and are an exciting prospect for the development of nanotechnological devices. The shorter silver and gold complexes are expected to have significant antitumour properties. This project, which will use a unique theoretical-experimental approach to design the stereoregular polyphosphines, will enhance Australia's international scientific reputation, and will contribute to technological advancement in the national priority areas of nanotechnology and biotechnology.Read moreRead less
Electron correlation models using morph operators and hybrid intracules. A new solution to the central problem in quantum chemistry will allow researchers in the chemical, pharmaceutical and materials sciences to predict the chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.
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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The role of low-energy excited states in solar-energy capture. This project aims to determine the nature and role of the lowest-energy excited states in most natural photosynthetic reaction centres and light-harvesting complexes. The lowest-energy states of bacterial reaction centres are critical to function and are used as a paradigm in artificial organic solar-energy capture, but for most photosystems their nature remains unknown. The project aims to answer the critical question of why they do ....The role of low-energy excited states in solar-energy capture. This project aims to determine the nature and role of the lowest-energy excited states in most natural photosynthetic reaction centres and light-harvesting complexes. The lowest-energy states of bacterial reaction centres are critical to function and are used as a paradigm in artificial organic solar-energy capture, but for most photosystems their nature remains unknown. The project aims to answer the critical question of why they do not actually prevent function. It is expected that both the outcomes obtained and techniques developed will be directly relevant to solar-energy device design. The project will apply five existing, complimentary and purposely built spectrometers as well as quantum electronic and nuclear simulation techniques to identify and characterise three key systems.Read moreRead less
Special Research Initiatives - Grant ID: SR0354591
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
New Techniques using X-rays, Electrons and Quantum Optics in Physics & Chemistry and key developments for biomedicine & industry. This network will develop theoretical, experimental and computational techniques addressing key issues in physics, chemistry, biology and geosciences. Scope will be wide-ranging and inclusive. We anticipate making major developments in the design and understanding of absolute X-ray Absorption Fine Structure, X-ray, Neutron and Electron Diffraction, Electron Density Ma ....New Techniques using X-rays, Electrons and Quantum Optics in Physics & Chemistry and key developments for biomedicine & industry. This network will develop theoretical, experimental and computational techniques addressing key issues in physics, chemistry, biology and geosciences. Scope will be wide-ranging and inclusive. We anticipate making major developments in the design and understanding of absolute X-ray Absorption Fine Structure, X-ray, Neutron and Electron Diffraction, Electron Density Mapping, Molecular and Cluster computations and Powder Diffraction for fundamental research, biomedical and industrial applications. These breakthroughs will be invaluable for the development of Australia's major research infrastructure (the synchrotron, electron microscopes, and the research reactor). This will develop Australian expertise and collaboration at the cutting edge of a variety of interdisciplinary fields.Read moreRead less
Synchrotron X-ray absorption fine structure and fundamental X-ray interactions for nano-physics, chemistry and mineralogy. This project will develop new synchrotron techniques for measuring and interpreting X-ray data from materials targeting the nano-environment and bonding. The first wave of synchrotron nanotechnology is nascent. The project's X-ray methods develop techniques in applied mineralogy and catalysis. New insight will address key questions in chemistry, mining and biology.
Discovery Early Career Researcher Award - Grant ID: DE130101441
Funder
Australian Research Council
Funding Amount
$365,219.00
Summary
Thinking outside the box: spherical geometry in chemistry and physics. Spherical models are extremely powerful for understanding, explaining and predicting physical and chemical phenomena. This work takes advantage of the spherical model superiority to tackle some fundamental unsolved problems in physics and chemistry, and this will lead to new insights in their field.