Development of an Adjustable Porphyrin-based Molecular Platform for Nanotechnology Applications. Nanotechnology, the art of molecular control, is often heralded as the next industrial revolution. For this to be realised, the construction of useful devices will require precise control at the molecular level. Our control is realised through a process called self-assembly which means that the once the components of the device are correctly designed, the device will simply be able to put itself tog ....Development of an Adjustable Porphyrin-based Molecular Platform for Nanotechnology Applications. Nanotechnology, the art of molecular control, is often heralded as the next industrial revolution. For this to be realised, the construction of useful devices will require precise control at the molecular level. Our control is realised through a process called self-assembly which means that the once the components of the device are correctly designed, the device will simply be able to put itself together. This research will use nature's light harvesting elements, namely porphyrins, and our ability to precisely control their position with respect to each other to build new, more efficient solar cells.Read moreRead less
Environmentally sustainable asymmetric synthesis: design and development of chiral hydrogen bonding organocatalysts. There is a pressing need for more environmentally sustainable and economically viable methods for asymmetric synthesis. This project aims to design, synthesise and evaluate new organocatalysts based on the principle of hydrogen bonding activation, a common feature of Nature's catalysts, enzymes. These inexpensive, non-toxic, air- and moisture-stable catalysts may prove to be more ....Environmentally sustainable asymmetric synthesis: design and development of chiral hydrogen bonding organocatalysts. There is a pressing need for more environmentally sustainable and economically viable methods for asymmetric synthesis. This project aims to design, synthesise and evaluate new organocatalysts based on the principle of hydrogen bonding activation, a common feature of Nature's catalysts, enzymes. These inexpensive, non-toxic, air- and moisture-stable catalysts may prove to be more efficient, selective and have broader applicability than catalysts based on transition metals. The growing Australian pharmaceutical and biotechnology industries will benefit from the development of these new Advanced Materials and the training provided to young scientists in the sought-after fields of asymmetric synthesis and catalysis.Read moreRead less
Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models t ....Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.Read moreRead less
Supramolecular assembly in photovoltaic electrode design: Studies of ordered porphyrin/acceptor complexes on polythiophene electrodes. This research outlines an improved way to develop dye-sensitised photovoltaic solar cells for the conversion of sunlight into electricity, by increasing the molecular order of the cell components using host, guest interrelationships. As such, it addresses a problem of international concern 'How to reduce greenhouse gas emissions and stop global warming?' since s ....Supramolecular assembly in photovoltaic electrode design: Studies of ordered porphyrin/acceptor complexes on polythiophene electrodes. This research outlines an improved way to develop dye-sensitised photovoltaic solar cells for the conversion of sunlight into electricity, by increasing the molecular order of the cell components using host, guest interrelationships. As such, it addresses a problem of international concern 'How to reduce greenhouse gas emissions and stop global warming?' since solar cells do not produce carbon dioxide. To achieve our goals we draw on the skills of a team of experts from Australia (synthetic organic chemists), New Zealand (polymer and surface chemists) and Italy (photochemist and photophysicist). Such research is very appropriate for regional Australia, especially Central Queensland.Read moreRead less
Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions. Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advanc ....Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions. Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advancement of emerging technologies in nanoscience, porous materials, membrane transport and drug design will benefit from this capability. The project therefore addresses the Priority Goal 'Breakthrough science'. A PhD student and an Early Career Research will be trained in research, gaining a range of valuable skills in theory and simulation. Read moreRead less
Total chemical synthesis of a redesigned enzyme, HIV-1 PR, containing an artificial tunable catalytic apparatus. The research project proposed represents a novel approach using total chemical synthesis to study the enzyme action of the HIV-1 PR, an aspartyl protease essential for the replication of AIDS virus. The redesign of the catalytic apparatus will allow us to investigate molecular aspects of its action. The synthetic polypeptide chain will be folded and characterised for the correct folde ....Total chemical synthesis of a redesigned enzyme, HIV-1 PR, containing an artificial tunable catalytic apparatus. The research project proposed represents a novel approach using total chemical synthesis to study the enzyme action of the HIV-1 PR, an aspartyl protease essential for the replication of AIDS virus. The redesign of the catalytic apparatus will allow us to investigate molecular aspects of its action. The synthetic polypeptide chain will be folded and characterised for the correct folded structure by NMR, and assayed for enzymatic activity. It can be expected that significant new insights into the molecular basis of the properties of the HIV-1 PR will be obtained. This will be an important contribution to biomedical research.Read moreRead less
Molecular probes for pancreatic cancer. Cancer has overtaken heart disease as the main cause of premature death in Australia. Currently one in two men and one in three women are diagnosed with cancer during their lifetime. Pancreatic cancer is the fourth leading cause of cancer death in Australia, and the current lack of effective therapies results in a 1 year survival of just over 10%, and a 5 year survival of less than 5%. This project aims to identify and produce new compounds with novel mech ....Molecular probes for pancreatic cancer. Cancer has overtaken heart disease as the main cause of premature death in Australia. Currently one in two men and one in three women are diagnosed with cancer during their lifetime. Pancreatic cancer is the fourth leading cause of cancer death in Australia, and the current lack of effective therapies results in a 1 year survival of just over 10%, and a 5 year survival of less than 5%. This project aims to identify and produce new compounds with novel mechanisms of action that will facilitate our understanding of pancreatic carcinogenesis and provide the basis for the development of new therapeutic strategies. Australians diagnosed with pancreatic cancer in the future may directly benefit from the results of this work.Read moreRead less
An Integrated Approach Towards Development of Highly Specific Chemotherapeutics. Many diseases are caused or can be treated by modifying the activities of particular enzymes. Molecules that affect enzymatic activities have potential as therapeutic agents. A successful approach to the discovery of new drug molecules is to design them based on very detailed knowledge of how the target enzyme works. In this project, a highly motivated team of scientists will use state of the art instruments and the ....An Integrated Approach Towards Development of Highly Specific Chemotherapeutics. Many diseases are caused or can be treated by modifying the activities of particular enzymes. Molecules that affect enzymatic activities have potential as therapeutic agents. A successful approach to the discovery of new drug molecules is to design them based on very detailed knowledge of how the target enzyme works. In this project, a highly motivated team of scientists will use state of the art instruments and their combined creativity to understand the intimate details of how one large group of enzymes work. The enzymes selected are the bimetallic hydrolases, many of which are associated with disorders including osteoporosis, mental illnesses, cystic fibrosis and various types of cancer.Read moreRead less
Improved Nanoscale and Molecular Models for Nanostructured Carbons, and their Applications in Simulation of Confined Fluids. This project has a multitude of benefits for Australia, a key one of which is the promotion of cross-disciplinary interaction and collaboration to conduct leading edge research in a technologically important area. In addition the project will utilize two PhD students who will be trained in research, and gain a broad range of skills in this multifaceted project involving t ....Improved Nanoscale and Molecular Models for Nanostructured Carbons, and their Applications in Simulation of Confined Fluids. This project has a multitude of benefits for Australia, a key one of which is the promotion of cross-disciplinary interaction and collaboration to conduct leading edge research in a technologically important area. In addition the project will utilize two PhD students who will be trained in research, and gain a broad range of skills in this multifaceted project involving theory, simulation and experiment. The research, grounded in molecular fundamentals, will also lead to the development of advanced tools for adsorption process modelling, useful in process design and scale-up, and contribute to Goal 1 of National Priority Area 3: Frontier Technologies for Building and Transforming Australian Industries.Read moreRead less
Electrochemically Driven Molybdoenzyme Catalysis. Enzymes that catalyse oxidation and reduction reactions need to exchange electrons with their substrate and this supply of electrons needs to be sustained. Artificially reconstituted systems can be developed where the enzyme is coupled with an electrode and the current (electrons) exchanged during the reaction are measured directly. In this project we will reveal whether some unusual and unexplained electrochemical phenomena seen before are relat ....Electrochemically Driven Molybdoenzyme Catalysis. Enzymes that catalyse oxidation and reduction reactions need to exchange electrons with their substrate and this supply of electrons needs to be sustained. Artificially reconstituted systems can be developed where the enzyme is coupled with an electrode and the current (electrons) exchanged during the reaction are measured directly. In this project we will reveal whether some unusual and unexplained electrochemical phenomena seen before are related to the properties of the enzymes themselves or the ways in which their experiments have been conducted.Read moreRead less