Self-assembled polyphiles: molecular nanopatterns. 21st century technology is certain to rely on advanced materials, utterly new in character, function and manufacturing process. Control of material structure, from the atomic and molecular scales and upward will be a central focus, to engineer specific features from electronic or photonic functionality, to chemical selectivity. The manufacturing principle of biological materials, made routinely in vivo with exquisite economy and control at all l ....Self-assembled polyphiles: molecular nanopatterns. 21st century technology is certain to rely on advanced materials, utterly new in character, function and manufacturing process. Control of material structure, from the atomic and molecular scales and upward will be a central focus, to engineer specific features from electronic or photonic functionality, to chemical selectivity. The manufacturing principle of biological materials, made routinely in vivo with exquisite economy and control at all length scales, will be adopted for materials design. The route to these materials is self-assembly. We will explore in detail theory and practical manufacture of self-assembled nanostructured materials, building molecular honeycombs combining composite material features at the nanoscale.Read moreRead less
3D Structure determination of biomacromolecular assemblies from sparse data. This project has direct impact on pharmaceutical research: Biomacromolecular interactions are key points for pharmaceutical intervention and detailed structural knowledge of dynamic protein interactions can significantly accelerate drug development. Australia has invested in expensive instrumentation that can be used with new laboratory methods to obtain information on delicately balanced biomacromolecular interactions, ....3D Structure determination of biomacromolecular assemblies from sparse data. This project has direct impact on pharmaceutical research: Biomacromolecular interactions are key points for pharmaceutical intervention and detailed structural knowledge of dynamic protein interactions can significantly accelerate drug development. Australia has invested in expensive instrumentation that can be used with new laboratory methods to obtain information on delicately balanced biomacromolecular interactions, and how they malfunction in disease. This project will provide a computational framework to increase the impact of this investment by integrating measurements from a range of novel technologies and developing understanding of changes in structure of large protein complexes in different functional states.Read moreRead less
High Resolution EPR Spectroscopy - A Tool for Determining Electronic and Geometric Structure of Metalloenzymes. High resolution orientation selective pulsed EPR and END(T)OR in conjunction with computer simulation (XSophe) and computational chemistry will allow the determination of the electronic and geometric structure (distance and orientation of nuclei surrounding the metal ion(s)) of multiple redox centres in DMSOR, DorC and DMSDH to be determined. In addition pulsed ELDOR in conjunction wi ....High Resolution EPR Spectroscopy - A Tool for Determining Electronic and Geometric Structure of Metalloenzymes. High resolution orientation selective pulsed EPR and END(T)OR in conjunction with computer simulation (XSophe) and computational chemistry will allow the determination of the electronic and geometric structure (distance and orientation of nuclei surrounding the metal ion(s)) of multiple redox centres in DMSOR, DorC and DMSDH to be determined. In addition pulsed ELDOR in conjunction with molecular modelling will enable the mapping (distance and orientation) of redox centres in complex multicentered metalloproteins (DMSDH and DorC) and in protein-protein complexes (DMSOR-DorC) providing information on the pathway of electron transfer and hence the role of the pyranopterins.Read moreRead less
Dynamic CFD Simulations and Scale-Up of Three-Phase Slurry Reactors for Gas-to-Liquid (GTL) Technology. The gas-liquid-solid flow patterns in three-phase slurry bubble column reactors will be studied using experiments and CFD. The effect of various reactor parameters will be studied to develop the scale-up heuristic for the slurry bubble column reactor. The Findings of this study will be used to optimise the reactor system for the offshore natural gas locations of Australia. A successful impleme ....Dynamic CFD Simulations and Scale-Up of Three-Phase Slurry Reactors for Gas-to-Liquid (GTL) Technology. The gas-liquid-solid flow patterns in three-phase slurry bubble column reactors will be studied using experiments and CFD. The effect of various reactor parameters will be studied to develop the scale-up heuristic for the slurry bubble column reactor. The Findings of this study will be used to optimise the reactor system for the offshore natural gas locations of Australia. A successful implementation of this project will bring a huge economic benefit to Australia by utilising the vast amount of remotely located and otherwise unusable stranded natural gas reserves. The project falls within one of National Research Priorities: An Environmentally Sustainable Australia.Read moreRead less
Mapping Protein Contacts and Conformational Changes in Macromolecular Assemblies. We now have a great deal of information about the structures of proteins that interact to do much of the chemistry that governs the lives of cells and organisms, but are just beginning to understand how proteins communicate with each other in the large, dynamic molecular machines that carry out many cellular functions. Australia has invested in expensive instrumentation that can be used in conjunction with new labo ....Mapping Protein Contacts and Conformational Changes in Macromolecular Assemblies. We now have a great deal of information about the structures of proteins that interact to do much of the chemistry that governs the lives of cells and organisms, but are just beginning to understand how proteins communicate with each other in the large, dynamic molecular machines that carry out many cellular functions. Australia has invested in expensive instrumentation that can be used in conjunction with new laboratory methods to develop better understanding of how these machines work, and how they malfunction in disease. This project will bring together four scientists with a unique combination of expertise and novel technologies to develop understanding of changes in structure of a large protein complex in different functional states.Read moreRead less
Theoretical Studies on the KcsA Potassium Channel and the L-type Calcium Channel. All electrical activities in the brain are regulated by opening and closing of ion channels. Thus, understanding their mechanisms is a fundamental problem in biology. The project is aimed at developing a theoretical model of two important types of ion channels. Using a supercomputer, we will first deduce the shape of the microstructure formed by a protein wall. Then, using a computer simulation technique, we will c ....Theoretical Studies on the KcsA Potassium Channel and the L-type Calcium Channel. All electrical activities in the brain are regulated by opening and closing of ion channels. Thus, understanding their mechanisms is a fundamental problem in biology. The project is aimed at developing a theoretical model of two important types of ion channels. Using a supercomputer, we will first deduce the shape of the microstructure formed by a protein wall. Then, using a computer simulation technique, we will construct a set of physical models of biological ion channels, which will correctly replicate experimental observations. Such a theory will link the structure and function of an ion channel through the fundamental principles of physics.Read moreRead less
Structure and informatics of the genetic code. Recent advances in biotechnology have seen its emergence as a highly
quantitative, numerically-based discipline. To exploit the available
data to the full will require, alongside computing power, new
analytical techniques. This project aims to develop such techniques,
by handling the systematics of the genetic code with methods derived
from theoretical physics and chemistry. Expected outcomes include a
dynamical (quantum field theory) model ....Structure and informatics of the genetic code. Recent advances in biotechnology have seen its emergence as a highly
quantitative, numerically-based discipline. To exploit the available
data to the full will require, alongside computing power, new
analytical techniques. This project aims to develop such techniques,
by handling the systematics of the genetic code with methods derived
from theoretical physics and chemistry. Expected outcomes include a
dynamical (quantum field theory) model of phylogenetic branching,
analyses of nucleic acid structure and content (spin chain models of
RNA binding and of DNA open reading frames), and insights into the
origin of the code itself (via numerical codon similarity measures).
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Entanglement renormalization: a new route to strongly correlated fermions and novel states of matter in two dimensions. The expected outcome of the research program is a significant boost in our understanding of strongly correlated fermion systems, which will reinforce Australia's competitiveness and international profile in aspects of breakthrough science and frontier technologies. By strengthening both the underpinning theory and innovative computational tools to study fermion systems, and by ....Entanglement renormalization: a new route to strongly correlated fermions and novel states of matter in two dimensions. The expected outcome of the research program is a significant boost in our understanding of strongly correlated fermion systems, which will reinforce Australia's competitiveness and international profile in aspects of breakthrough science and frontier technologies. By strengthening both the underpinning theory and innovative computational tools to study fermion systems, and by applying them to specific problems of recognized importance, this program will have direct implications in condensed matter physics and will exert significant influence in areas such as quantum chemistry, particle, nuclear and atomic physics, quantum computing, quantum atom optics and nanotechnology.Read moreRead less
Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linea ....Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.Read moreRead less
Special Research Initiatives - Grant ID: SR0354741
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of t ....Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of the quantum realm will lead to breakthrough science of vital importance to the development of frontier technologies in Australia. This Network will also place a strong emphasis on research training, the mentoring of early career researchers and establishing collaborations with leading international research groups and networks.
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