Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program inv ....Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program involving a synergy between software development and visualization, and sophisticated modelling of the detailed nature of molecular crystals, the project contributes directly to producing researchers familiar with state-of-the-art theoretical and computational techniques, and well equipped to match the needs of one of the nation's articulated research priorities.Read moreRead less
Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, ....Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, and robust and efficient algorithms for solving some important nonlinear continuous optimization problems. There is high potential for applications in engineering, business and finance.Read moreRead less
Learning to predict polymorphism through simulation of nucleation and nanoparticle evolution. Many substances are capable of exhibiting a myriad of different structures despite having the same composition. This behaviour can have a significant impact on the production of new pharmaceuticals, since the sudden appearance of a new form can lead to instant withdrawal of the drug. By understanding how different forms grow, rather than focusing on just the stability of the product, this research will ....Learning to predict polymorphism through simulation of nucleation and nanoparticle evolution. Many substances are capable of exhibiting a myriad of different structures despite having the same composition. This behaviour can have a significant impact on the production of new pharmaceuticals, since the sudden appearance of a new form can lead to instant withdrawal of the drug. By understanding how different forms grow, rather than focusing on just the stability of the product, this research will lead to more reliable prediction of how pharmaceutical molecules might assemble. The same technology will potentially have impacts in many areas of nanoscience through improvements in efficiency, including the production of minerals, desalination and undersea gas recovery.Read moreRead less
Unique Chemistry from Radioactive Decay in the Solid-State. Australia is an important member of the international nuclear fuel cycle. It holds one-third of the world's uranium reserves and is a major player in the development of technology for immobilizing radioactive waste. We will use computer simulation to answer a very important question which is extremely difficult to study experimentally: How does radioactive decay inside a solid change the chemistry of the material over time? Not only wil ....Unique Chemistry from Radioactive Decay in the Solid-State. Australia is an important member of the international nuclear fuel cycle. It holds one-third of the world's uranium reserves and is a major player in the development of technology for immobilizing radioactive waste. We will use computer simulation to answer a very important question which is extremely difficult to study experimentally: How does radioactive decay inside a solid change the chemistry of the material over time? Not only will our study improve nuclear waste storage, it will also reveal how in-situ chemical change creates new kinds of solids which cannot be made by conventional means. These solids can exhibit unusual and useful behaviour; this project provides the first investigation of this unexplored technological niche.Read moreRead less
Computer simulation of DNA biochips. The DNA biochip technology has been a major breakthrough in cell biology and clinical analysis. Companies in Australia and in the rest of the world are now developing biochips for genome sequencing and point-of-care diagnosis. DNA biochips have the potential to provide simple, fast and accurate clinical analysis, thus enhancing the efficiency of medical treatments and reducing the costs of health care.
The structural properties of the immobilized DNA are cri ....Computer simulation of DNA biochips. The DNA biochip technology has been a major breakthrough in cell biology and clinical analysis. Companies in Australia and in the rest of the world are now developing biochips for genome sequencing and point-of-care diagnosis. DNA biochips have the potential to provide simple, fast and accurate clinical analysis, thus enhancing the efficiency of medical treatments and reducing the costs of health care.
The structural properties of the immobilized DNA are critical for determining the DNA chip sensitivity and efficiency. A fundamental understanding of the molecular interactions at the surface of a biochip is therefore not only relevant for the scientific community, but can have direct implications for the design of improved DNA chips.Read moreRead less
The role of hypohalous acids and related oxidants in the oxidative damage of biological systems: a computational investigation. The aim of this project is to decipher the molecular mechanisms of key reactions involved in oxidative damage to biomolecules. The study will lead to a better understanding of oxidative stress in biological systems and its role in chronic inflammatory disease, heart disease, and cancer.
Uncovering molecular pathways to minerals for control of crystallisation. This project aims to increase our knowledge of the processes of mineral formation and crystallisation. Minerals play a vital role in our environment, for example as reservoirs for carbon dioxide, while also substantially contributing to the Australian economy. Conversely, undesirable formation of minerals can be detrimental to industries from the oil/gas sector through to desalination. Despite the benefits that would come ....Uncovering molecular pathways to minerals for control of crystallisation. This project aims to increase our knowledge of the processes of mineral formation and crystallisation. Minerals play a vital role in our environment, for example as reservoirs for carbon dioxide, while also substantially contributing to the Australian economy. Conversely, undesirable formation of minerals can be detrimental to industries from the oil/gas sector through to desalination. Despite the benefits that would come from controlling such crystal growth, progress has been limited by the lack of a complete understanding of how minerals form at the microscopic level. This project aims to combine computer simulation, using the latest petascale resources, with experimental data to yield knowledge that would allow us to manipulate minerals, such as calcium carbonate, with the same control found in nature.Read moreRead less
Next generation high throughput lipidomics using adaptive modelling. This project aims to develop a unique high-throughput method to capture the lipidomic profile of human plasma suitable for large human population screening. Lipids are fundamental to every biological system, but our understanding of their regulation in humans have been largely superficial. By incorporating a new lipidomics approach, with genomic data, this project aims to expand our understanding of human biology by identifying ....Next generation high throughput lipidomics using adaptive modelling. This project aims to develop a unique high-throughput method to capture the lipidomic profile of human plasma suitable for large human population screening. Lipids are fundamental to every biological system, but our understanding of their regulation in humans have been largely superficial. By incorporating a new lipidomics approach, with genomic data, this project aims to expand our understanding of human biology by identifying regulators of lipid metabolism. The large diversity in humans necessitate sufficient sample sizes to identify true genetic regulators, but to date techniques capturing phenotypic data (lipids) have been largely limited. It is anticipated that this study will identify new regulators of lipid metabolism in humans.Read moreRead less
Evolution Of Knowledge: Transformations And Universals. This project has two principal benefits: A basic scientific outcome concerning the evolution of language and an applied outcome that can inform the design of graphical communication tools. The evolution of language is one of the most hotly debated issues in contemporary science, but to date it has escaped experimental examination. This project develops an experimental methodology that permits examination of the processes by which human know ....Evolution Of Knowledge: Transformations And Universals. This project has two principal benefits: A basic scientific outcome concerning the evolution of language and an applied outcome that can inform the design of graphical communication tools. The evolution of language is one of the most hotly debated issues in contemporary science, but to date it has escaped experimental examination. This project develops an experimental methodology that permits examination of the processes by which human knowledge evolves across generations of teachers and learners. In addition, by also examining the final content of evolution, and by determining what type of graphical symbols emerge out of communal evolution, the project can inform the future design of graphical communication tools (e.g., road signs).Read moreRead less
Crowns, cages and cavities: Insights into host-guest chemistry from experimental charge density analysis of supramolecular crystals. Supramolecular systems - molecular aggregates - underpin the design and development of materials for a vast number of potential applications, in areas as diverse as catalysis, targeted drug delivery, gas storage, chemical separation, electro-optics and nonlinear optics. They also serve as models for complex phenomena such as self-assembly and ligand-receptor bindin ....Crowns, cages and cavities: Insights into host-guest chemistry from experimental charge density analysis of supramolecular crystals. Supramolecular systems - molecular aggregates - underpin the design and development of materials for a vast number of potential applications, in areas as diverse as catalysis, targeted drug delivery, gas storage, chemical separation, electro-optics and nonlinear optics. They also serve as models for complex phenomena such as self-assembly and ligand-receptor binding. Outcomes will impact on several of the nation's articulated research priorities and, through involvement of postdoctoral fellows and postgraduate students in an international collaboration of this nature, the project contributes directly to producing graduates and researchers familiar with state-of-the-art experimental facilities, both within Australia and overseas.Read moreRead less