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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
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
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