The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
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
Metal Directed Assembly of New Discrete and Framework Supramolecular Systems. An important aspect of this project is the development of strategies for assembling molecules and metals into larger units - leading to novel compounds and materials for which unusual and potentially useful properties can be anticipated. These may include materials that act as catalysts for chemical reactions or absorb and store gases (such as hydrogen for use as a fuel). More generally, the area is one that will under ....Metal Directed Assembly of New Discrete and Framework Supramolecular Systems. An important aspect of this project is the development of strategies for assembling molecules and metals into larger units - leading to novel compounds and materials for which unusual and potentially useful properties can be anticipated. These may include materials that act as catalysts for chemical reactions or absorb and store gases (such as hydrogen for use as a fuel). More generally, the area is one that will underpin the 'bottom-up' approach (building tiny components from individual molecules and ions) in the rapidly expanding field of nanotechnology. Clearly, if Australia is to remain internationally competitive in such new technologies then an understanding of processes of the type outlined in this proposal will be essential.Read moreRead less
Metal Directed Assembly of New Supramolecular Systems. An important aspect of this project is the development of strategies for assembling molecules and metals into larger units - leading to novel compounds and materials for which unusual and potentially useful properties can be anticipated. These may include materials that act as catalysts for chemical reactions or absorb and store gases (such as hydrogen for use as a fuel). More generally, the area is one that will underpin the 'bottom-up' ap ....Metal Directed Assembly of New Supramolecular Systems. An important aspect of this project is the development of strategies for assembling molecules and metals into larger units - leading to novel compounds and materials for which unusual and potentially useful properties can be anticipated. These may include materials that act as catalysts for chemical reactions or absorb and store gases (such as hydrogen for use as a fuel). More generally, the area is one that will underpin the 'bottom-up' approach (building tiny components from individual molecules and ions) in the rapidly expanding field of nanotechnology. Clearly, if Australia is to remain internationally competitive in such new technologies then an understanding of processes of the type outlined in this proposal will be essential.Read moreRead less
Nanoscale Molecular Architectures - New Metallo Cages and Capsules. The design and synthesis of novel cage and capsule-like supermolecular structures will be undertaken, including rare examples of two large cage types - one designed to incorporate two adjacent metal ions in an extended (chiral) cavity while the other utilises macrocyclic metal complexes as the 'walls' of the cage. In the latter case metal variation makes possible the alteration of the electronic environment of a guest occupying ....Nanoscale Molecular Architectures - New Metallo Cages and Capsules. The design and synthesis of novel cage and capsule-like supermolecular structures will be undertaken, including rare examples of two large cage types - one designed to incorporate two adjacent metal ions in an extended (chiral) cavity while the other utilises macrocyclic metal complexes as the 'walls' of the cage. In the latter case metal variation makes possible the alteration of the electronic environment of a guest occupying the central cavity . A third (capsule-like) system is designed to 'open' and 'close' under pH control. The present studies hold promise for underpinning the future development of nano-scale molecular devices.
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Metal Directed Assembly of New Supramolecular Systems. This project is concerned with the use of designed metal-ion directed assembly for the construction of new supramolecular entities incorporating metal complexes as structural elements. A range of novel nanometre-scale architectures is planned, including supramolecular ellipses, squares, cubes and mechanically linked systems. The proposed research has implications for elucidating fundamental aspects of both supramolecular and metal complexati ....Metal Directed Assembly of New Supramolecular Systems. This project is concerned with the use of designed metal-ion directed assembly for the construction of new supramolecular entities incorporating metal complexes as structural elements. A range of novel nanometre-scale architectures is planned, including supramolecular ellipses, squares, cubes and mechanically linked systems. The proposed research has implications for elucidating fundamental aspects of both supramolecular and metal complexation behaviour. It also holds promise for the production of novel materials for which unusual and potentially useful properties can be anticipated.Read moreRead less
Bulky Guanidinates for the Stabilisation of Reactive Low Oxidation State Metal Complexes. The proposed research will benefit Australia by creating a knowledge base in an internationally important area of chemistry. Through an integrated and interdisciplinary approach, the exploitation of technologies arising from the research programme will be explored. In addition to the academic community, these technologies will benefit hi-tech industries including pharmaceutical and fine chemicals concerns ....Bulky Guanidinates for the Stabilisation of Reactive Low Oxidation State Metal Complexes. The proposed research will benefit Australia by creating a knowledge base in an internationally important area of chemistry. Through an integrated and interdisciplinary approach, the exploitation of technologies arising from the research programme will be explored. In addition to the academic community, these technologies will benefit hi-tech industries including pharmaceutical and fine chemicals concerns which will gain from the application of the proposed compounds to chemical synthetic methodologies. Moreover, bio-inorganic chemists will have access to new classes of chemical compounds that could mimic the action of enzymes in nature.Read moreRead less
Reactions of Coordinated Dinitrogen. The program will develop novel metal-based catalysts and reagents that will transform nitrogen gas into ammonia and other nitrogen-containing compounds (nitrogen fixation). This fundamental chemical transformation underpins major chemical industries and this new approach using organometallic catalysts will significantly improve the efficiency of ammonia production and reduce the energy and harsh reaction conditions currently required. This program will desi ....Reactions of Coordinated Dinitrogen. The program will develop novel metal-based catalysts and reagents that will transform nitrogen gas into ammonia and other nitrogen-containing compounds (nitrogen fixation). This fundamental chemical transformation underpins major chemical industries and this new approach using organometallic catalysts will significantly improve the efficiency of ammonia production and reduce the energy and harsh reaction conditions currently required. This program will design catalysts with multiple complementary metal centres tailored to bind and activate nitrogen gas to facilitate its reaction with hydrogen or other reagents.Read moreRead less
Thin Films of Oxide Ceramics. Aluminium oxide films are used extensively in the Australian industries of Protective & Decorative Coatings (examples include door-knobs and cutting-tools). The industry will be offered a remarkably simple process for preparation of high quality films. In the microelectronic industry, the uses of aluminium oxide films as a dielectric alternative to silicon dioxide has just started to emerge world - wide and this new process would make a dramatic impact with commerci ....Thin Films of Oxide Ceramics. Aluminium oxide films are used extensively in the Australian industries of Protective & Decorative Coatings (examples include door-knobs and cutting-tools). The industry will be offered a remarkably simple process for preparation of high quality films. In the microelectronic industry, the uses of aluminium oxide films as a dielectric alternative to silicon dioxide has just started to emerge world - wide and this new process would make a dramatic impact with commercial benefits for Australia. Read moreRead less