Sparse grid approximations and fitting using generalised combination techniques. Sparse grid techniques provide an effective tool to deal with the
computational curse of dimensionality which is a constant challenge in
modelling complex data. The proposed research is aimed at the
development and analysis of algorithms for data fitting with sparse
grids using variants of the combination technique. The outcome of the
research is a theory which will provide insights in the applicability,
limit ....Sparse grid approximations and fitting using generalised combination techniques. Sparse grid techniques provide an effective tool to deal with the
computational curse of dimensionality which is a constant challenge in
modelling complex data. The proposed research is aimed at the
development and analysis of algorithms for data fitting with sparse
grids using variants of the combination technique. The outcome of the
research is a theory which will provide insights in the applicability,
limitations and the convergence properties of the proposed
algorithms. The outcomes will be widely applicable in modelling of
large scale and complex data as is encountered in areas of
bioinformatics, physics and experimental studies of complex systems.
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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
Identifying technological trajectories using machine learning algorithms. This project aims to improve our understanding of why scientific knowledge progresses in certain directions and what causes it to grow faster or slower across fields. The project will create new neural-network machine-learning algorithms to scan patent and scientific article texts (specifications and claims) for natural language concepts. The results will potentially be used by patent offices to improve their own database ....Identifying technological trajectories using machine learning algorithms. This project aims to improve our understanding of why scientific knowledge progresses in certain directions and what causes it to grow faster or slower across fields. The project will create new neural-network machine-learning algorithms to scan patent and scientific article texts (specifications and claims) for natural language concepts. The results will potentially be used by patent offices to improve their own database search, by business analytics companies to reveal new technologies and potential collaborators, and by academic economists to understand how knowledge travels and accumulates.
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The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to ....The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to study in the laboratory, and consequently computer simulation is an essential component of the study of such reactions. U nderstanding how these reactions occur, and how fast they proceed, are important to our understanding of the dynamics of the atmosphere and other large scale reactors.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
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
COMPLEX NETWORKS: DYNAMICS, OPTIMIZATION AND CONTROL. Complex networks such large power grids, the Internet, transportation networks and co-operation networks of all kinds provide challenges for frontier technologies particularly computing, communication and control. In particular, advanced societies have become dependent on large infrastructure networks to an extent beyond our capability to plan and control them. The recent spate of collapses in power grids and virus attacks on the Internet i ....COMPLEX NETWORKS: DYNAMICS, OPTIMIZATION AND CONTROL. Complex networks such large power grids, the Internet, transportation networks and co-operation networks of all kinds provide challenges for frontier technologies particularly computing, communication and control. In particular, advanced societies have become dependent on large infrastructure networks to an extent beyond our capability to plan and control them. The recent spate of collapses in power grids and virus attacks on the Internet illustrate the need for research on modelling, analysis of behaviour, planning and control in such networks. This project aims to establish research in this area for Australia's benefit.Read moreRead less