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
Effects Of Biological And Environmental Factors And Of Fishing Practices On Recruitment And Abundance Of Scallops
Funder
Fisheries Research and Development Corporation
Funding Amount
$55,396.00
Summary
Objectives: 1. To determine information needs for developing a predictive model based on environmental and fisheries variables 2. To collate all the existing and relevant local data on scallop recruitment and abundance, associated environmental factors and fishing effort 3. Combine these data into a model describing relationships between environment, fishing effort, recruitment and abundance 4. Build a model of the fishery using the Port Phillip Bay data (which is the most ....Objectives: 1. To determine information needs for developing a predictive model based on environmental and fisheries variables 2. To collate all the existing and relevant local data on scallop recruitment and abundance, associated environmental factors and fishing effort 3. Combine these data into a model describing relationships between environment, fishing effort, recruitment and abundance 4. Build a model of the fishery using the Port Phillip Bay data (which is the most comprehensive data set). Include sensitivity analysis. Identify any additional data needs 5. Determine suitabilityof the Port Phillip Bay model for modelling the scallop fishery in south-eastern Australia 6. Recommend further course of action for data collection and fisheries management in order to refine the model Read moreRead less
A theoretical hierachy to investigate the electronic behaviour of graphene nanostructures under realistic conditions. One of the most exciting new nano-materials is graphene which promises to be the basis of a new industry producing nano-electronics and nano-devices such as chemical sensors. This project aims to provide sound scientific knowledge on the effects of environmental conditions on the properties of graphene which are vital for its industrial use.
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
Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers i ....Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers in Australia and around the world improve manufacturing efficiency in the chemical, biological, medicinal and agricultural contexts. Unlike the semi-empirical approaches that they seek to replace, these two new methods will be derived from the properties of electrons on spheres or hyperspheres and thereby have a solid foundation in quantum mechanics.Read moreRead less
Seafood CRC: Maximising The Quality Of Australian Wild-caught Prawns (Quality Assurance)
Funder
Fisheries Research and Development Corporation
Funding Amount
$177,179.94
Summary
Despite overwhelming support for industry investment to implement the national prawn market development strategy developed by Brand Council (CRC 2011/736), a major aligned industry concern was the inconsistent quality of, in particular wild caught prawns, and how this inconsistency may have the potential to negatively impact the market development activities. The Australian wild catch prawn industry is widely distributed and characterised by variation in geography, target species, operating/h ....Despite overwhelming support for industry investment to implement the national prawn market development strategy developed by Brand Council (CRC 2011/736), a major aligned industry concern was the inconsistent quality of, in particular wild caught prawns, and how this inconsistency may have the potential to negatively impact the market development activities. The Australian wild catch prawn industry is widely distributed and characterised by variation in geography, target species, operating/harvest systems, size of vessel and operator capabilities. Additionally, there can be high staff turnover, language and cultural differences and literacy issues. This leads to inconsistent product harvesting, brining, cooling, preserving, packaging and grading and/or inappropriate processing, which causes inconsistent product quality. Such quality issues can be exacerbated by poor handling at both retailer and consumer level.
While prawn quality standards have previously been created, there has been little integration, acceptance or uptake of these standards and associated training by indutry More often, standards have been created at fishery, company and vessel level, or are at the request of down chain partners. With considerable industry investment to both develop and implement the national Australian prawn strategy, there is now a greater incentive for the production of a consistent quality product to underpin the Australian prawn strategy messages/activities and ensure the best possible prawn experience for consumers.
Objectives: 1. The Australian prawn market development strategy is underpinned by supply of a consistent, high quality product. 2. To establish, trial, and evaluate the impact of a national, whole of chain, prawn quality program for grading, shelf-life, appearance and provenance of Australian prawns. Read moreRead less
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