Development and implementation of efficient new models for electron correlation. The two new approaches will allow researchers in the chemical, pharmaceutical and materials sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.
Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum che ....Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum chemistry. In particular an exciting new class of methods whose computational cost scales linearly with system size. Our goal is to develop scalable parallel implementations of these methods. If realized this will revolutionize computation, enabling first principles calculations on truly nanoscale systems, such as enzymes and molecular electronic devices.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0347582
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
South Australian Supercomputing Facility. This grant will fund the construction and installation of a state-of-the-art, heterogeneous supercomputing facility to be named the "South Australian Supercomputing Facility". The facility will be available to all of the State's academic and industrial researchers with advanced high-performance computing needs in a transparent and equitable way. Areas of research excellence to be supported by the facility include but are not limited to: research in comp ....South Australian Supercomputing Facility. This grant will fund the construction and installation of a state-of-the-art, heterogeneous supercomputing facility to be named the "South Australian Supercomputing Facility". The facility will be available to all of the State's academic and industrial researchers with advanced high-performance computing needs in a transparent and equitable way. Areas of research excellence to be supported by the facility include but are not limited to: research in computational physics, computational chemistry, geophysics, computational fluid dynamics, oil and water resource modelling, plant science, bio-informatics, space-environment research, and high-performance, parallel, and grid-based computing.Read moreRead less
Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance thr ....Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance through collaborations with our research group. ii) During this collaboration Australian PhD students will have the opportunity to spend a few months overseas to learn about the most advanced computational techniques and interact with top researchers in the computational chemistry field.Read moreRead less
Modelling of Adsorption Dynamics in Microporous Adsorbents Using Fractional Order Diffusion Equations. This project investigates the use of fractional order diffusion equations in modelling adsorption dynamics in microporous carbons. The long tail behaviour of adsorption processes cannot be readily explained by the classical second order Fickian model, and makes adsorption a candidate for the use of fractional order diffusion equations that have the potential to model such features. In the pre ....Modelling of Adsorption Dynamics in Microporous Adsorbents Using Fractional Order Diffusion Equations. This project investigates the use of fractional order diffusion equations in modelling adsorption dynamics in microporous carbons. The long tail behaviour of adsorption processes cannot be readily explained by the classical second order Fickian model, and makes adsorption a candidate for the use of fractional order diffusion equations that have the potential to model such features. In the present project we shall develop suitable numerical techniques for solving the fractional order diffusion model, and apply these to the interpretation of experimental kinetic data. The outcome will be an improved model of adsorption dynamics considering the fractal nature of the solid.Read moreRead less
Radiolabelled MMP binding agents for the identification, quantification, and targeting of MMPs in central nervous system (CNS) disorders and tumours. Cancer and diseases of the central nervous system (CNS) represent two of the major health challenges facing Australia because of the aging population. In order to address these challenges we need to develop methods for identifying tumours and CNS diseases using non-invasive technologies and at an early stage so that treatments can be applied when t ....Radiolabelled MMP binding agents for the identification, quantification, and targeting of MMPs in central nervous system (CNS) disorders and tumours. Cancer and diseases of the central nervous system (CNS) represent two of the major health challenges facing Australia because of the aging population. In order to address these challenges we need to develop methods for identifying tumours and CNS diseases using non-invasive technologies and at an early stage so that treatments can be applied when they are most likely to work. In this project, we are developing new radiolabelled compounds that will enable the imaging of tumours, tumour metastases and CNS diseases states.Read moreRead less
From dust to planets: New initiatives to refine models of the inner Solar System's earliest history. This project will help continue the proud tradition of Australia as an international leader in mass spectrometric analyses and cosmochemistry. The questions surrounding the origin and significance of terrestrial planets are closely related to our very presence: "Are we alone"?
Research into meteorites is one of the few areas of science that truly captures the imagination of the general public. T ....From dust to planets: New initiatives to refine models of the inner Solar System's earliest history. This project will help continue the proud tradition of Australia as an international leader in mass spectrometric analyses and cosmochemistry. The questions surrounding the origin and significance of terrestrial planets are closely related to our very presence: "Are we alone"?
Research into meteorites is one of the few areas of science that truly captures the imagination of the general public. This project, through its integration with the WA Museum, gives the public a possibility to share in this experience.Read moreRead less
New Imaging Agents for Neuronal Nicotinic Receptors. Recent advances in medical imaging technology such as Positron Emission Tomography (PET) and Single Photon Emission Computed Tomography (SPECT) have radically improved the diagnosis and treatment of a wide range of diseases. The aim of this project is to discover novel radio-ligands that selectively bind to neuronal nicotinic acetylcholine receptors. These ligands will have great potential for the imaging, diagnosis and study of neurodegenerat ....New Imaging Agents for Neuronal Nicotinic Receptors. Recent advances in medical imaging technology such as Positron Emission Tomography (PET) and Single Photon Emission Computed Tomography (SPECT) have radically improved the diagnosis and treatment of a wide range of diseases. The aim of this project is to discover novel radio-ligands that selectively bind to neuronal nicotinic acetylcholine receptors. These ligands will have great potential for the imaging, diagnosis and study of neurodegenerative diseases such as Alzheimer's disease. Read moreRead less
New clean and green aqueous metathesis. The technique of olefin metathesis has already yielded new pharmaceuticals and materials for use in consumer products and ballistic protection. This project will help move metathesis into the realms of natures aqueous environment, a key advance if metathesis is to reveal its full potential in biological, polymeric, and pharmaceutical applications. We specifically aim to target treatments for cataract (and other conditions associated with an aging populatio ....New clean and green aqueous metathesis. The technique of olefin metathesis has already yielded new pharmaceuticals and materials for use in consumer products and ballistic protection. This project will help move metathesis into the realms of natures aqueous environment, a key advance if metathesis is to reveal its full potential in biological, polymeric, and pharmaceutical applications. We specifically aim to target treatments for cataract (and other conditions associated with an aging population) and also important new biopolymers for use in health technologies of the future.Read moreRead less
Synthetic derivatives of capsaicin and gingerols as analgesics acting at the vanilloid receptor. This project aims to prepare alpha-hydroxyketones and gingerol derivatives acting at vanilloid (VR1) receptor with potential analgesic activity. These compounds will be tested for their ability to activate the VR1 receptor, desensitize the receptor and release neuropeptides associated with pain pathways. The development of these novel compounds will contribute towards understanding the mechanisms of ....Synthetic derivatives of capsaicin and gingerols as analgesics acting at the vanilloid receptor. This project aims to prepare alpha-hydroxyketones and gingerol derivatives acting at vanilloid (VR1) receptor with potential analgesic activity. These compounds will be tested for their ability to activate the VR1 receptor, desensitize the receptor and release neuropeptides associated with pain pathways. The development of these novel compounds will contribute towards understanding the mechanisms of VR1 receptor activation and provide information on how the VR1 receptor is regulated. We will determine and compare neurotoxicity of these compounds to capsaicin which is known to possess neurotoxic activity. The outcome of this project may result in effective agents for better pain management.
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