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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Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology i ....Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology into industrial applications such as rational drug design and protein engineering, as, for example, in our associated Linkage project grant, and provide novel insights into protein engineering and other sorts of design, which transcend concepts currently used in biomimetic chemistry.Read moreRead less
Noncommutative geometry: new frontiers. This project is at the leading edge of fundamental mathematics and will result in important scientific advances. As a result Australian science will be seen to be at the forefront internationally. This area of mathematics is having a high impact at the moment so that research training is an important aspect. There will be PhD students trained as part of the project and honours students exposed to the latest advances. Australians would normally need to go ....Noncommutative geometry: new frontiers. This project is at the leading edge of fundamental mathematics and will result in important scientific advances. As a result Australian science will be seen to be at the forefront internationally. This area of mathematics is having a high impact at the moment so that research training is an important aspect. There will be PhD students trained as part of the project and honours students exposed to the latest advances. Australians would normally need to go to leading international centres such as Paris to partake in projects of this nature. That high profile research of this kind can be done in Australia will enhance our capacity to retain scientific talent.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
Invariants of singular spaces from noncommutative geometry. The project addresses questions of significance at the international forefront in the mathematical sciences and the ARC funds will enable research training of students and postdoctoral fellows at this very high level. International collaboration and networking is a key feature that will enhance Australia's scientific standing and provide opportunities for early career researchers to engage internationally with world leaders. The mainten ....Invariants of singular spaces from noncommutative geometry. The project addresses questions of significance at the international forefront in the mathematical sciences and the ARC funds will enable research training of students and postdoctoral fellows at this very high level. International collaboration and networking is a key feature that will enhance Australia's scientific standing and provide opportunities for early career researchers to engage internationally with world leaders. The maintenance of a high quality research program at ANU enhances Australia's ability to attract international students and places the ANU in the top league of world universities. It brings with it recognition of Australia as a culturally advanced nation.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules su ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules such as molecular nitrogen and carbon dioxide. They will lead to new consumer products, better methods of production, and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based ....Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based on three-coordinate metal complexes which are specific for the activation and scission of important small molecules possessing multiple bonds.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural i ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural industries. It will also greatly benefit the chemical community by providing novel routes to constructing metal complexes with unusual and exotic ligands. These outcomes will lead to new consumer products and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
ARC Complex Open Systems Research Network. Complexity is the common frontier in the physical, biological and social sciences. This Network will link specialists in all three sciences through five generic conceptual and mathematical theme activities. It will promote research into how subsystems self-organise into new emergent structures when assembled into an open, non-equilibrium system. Outcomes will include new technologies and software tools and deeper understanding of fundamental questions i ....ARC Complex Open Systems Research Network. Complexity is the common frontier in the physical, biological and social sciences. This Network will link specialists in all three sciences through five generic conceptual and mathematical theme activities. It will promote research into how subsystems self-organise into new emergent structures when assembled into an open, non-equilibrium system. Outcomes will include new technologies and software tools and deeper understanding of fundamental questions in science. An essential function of the network will be introducing researchers end users to new tools and broadening the horizons of graduate students.Read moreRead less
Quantum many-body systems with higher mathematical symmetries. Ongoing developments in the experimental realisation of ultracold quantum systems play a leading role in the international effort towards the eventual realisation of quantum technology. This project brings together Australian and US researchers with complementary strengths to develop the mathematical study of fundamental systems of interacting quantum particles of relevance to experiments. The project will ensure that Australian rese ....Quantum many-body systems with higher mathematical symmetries. Ongoing developments in the experimental realisation of ultracold quantum systems play a leading role in the international effort towards the eventual realisation of quantum technology. This project brings together Australian and US researchers with complementary strengths to develop the mathematical study of fundamental systems of interacting quantum particles of relevance to experiments. The project will ensure that Australian researchers participate in and benefit from international developments in a leading edge area of fundamental research. It will also contribute to training students in rapidly advancing areas with the capacity to contribute to a wide range of problems, including the emerging technology of quantum devices.Read moreRead less