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
A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standa ....A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standard tool for improved modelling of molecular motion, resulting in physically more realistic charge density functions, and hence greater insight into the relationship between properties of crystals and their constituent molecules.Read moreRead less
Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies ....Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.Read moreRead less
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
A virtual exploration of iron-sulphur-world in search of the precursors to life on earth. The greenhouse gas, carbon dioxide, that currently presents a threat to the continued existence of humanity, ironically represents the starting point from which life on Earth probably originated. This research will probe the chemistry of how this gas, dissolved in ancient oceans, came to be converted to molecules that form the basis of living organisms through interaction with minerals, such as iron sulphid ....A virtual exploration of iron-sulphur-world in search of the precursors to life on earth. The greenhouse gas, carbon dioxide, that currently presents a threat to the continued existence of humanity, ironically represents the starting point from which life on Earth probably originated. This research will probe the chemistry of how this gas, dissolved in ancient oceans, came to be converted to molecules that form the basis of living organisms through interaction with minerals, such as iron sulphide. Aside from answering a fundamental question, it will offer insights into processes that convert a pollutant into a useful chemical, as well as what might happen if carbon dioxide is placed in mineral deposits for long-term storage.Read moreRead less
Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batt ....Shifting the trend in radical battery research . The project aims to address a growing problem of increasing energy consumption by storing intermittent energy from the sun in affordable and efficient flow batteries. The project expects to generate new knowledge in the areas of materials science and battery research by using innovative theoretical chemistry approaches to studying electrochemical properties of nitroxide radicals in ionic media. The project aims to develop radical organic flow batteries by utilising ionic liquids to stabilise radicals. Intended outcomes of the project include improved efficiency of flow batteries that can store energy from widely used solar panels. This should provide significant benefits to Australia’s effort to switch to renewable energy technologies. Read moreRead less
Seeing chemical reactions: Electron pairing and energetics along pseudo-reaction pathways from high-resolution X-ray diffraction data. This project aims to see the electron pairs in chemical reactions by extending high-resolution X-ray diffraction experiments on molecules frozen along their reaction pathway. This knowledge will help chemists to control a desired chemical synthesis leading to new prospects in drug design or material science.