Enhanced force fields for computational drug design and materials research. This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically act ....Enhanced force fields for computational drug design and materials research. This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically active chemical species as well as understanding drug transport and off-target effects. The work will expand the utility of modelling software used by over 13,000 researchers worldwide. In addition, the improved interaction functions will also help in the understanding of a wide range of other materials at an atomic level.Read moreRead less
Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen ....Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE120101187
Funder
Australian Research Council
Funding Amount
$375,000.00
Summary
Adapting industrial plasma-processing chemistries through electron collisions to meet emerging technological and environmental requirements. This project involves performing experimental measurements to determine how low-energy electrons interact with highly reactive species, namely free radicals. These interactions play important roles in many industrial applications relating to the manufacture of materials.
Discovery Early Career Researcher Award - Grant ID: DE130101628
Funder
Australian Research Council
Funding Amount
$360,000.00
Summary
Efficient high-order harmonic generation using dissociating molecular ions with controlled inter-nuclear separation. This project aims to use extremly short laser pulses to generate strong coherent light of attosecond duration. We expect to produce more attosecond XUV light with the same pump energy by using inter-nuclear distance controlled molecules as generating medium.
Understanding molecular negative ion production for use in pathology. The project aims to increase the yield of molecular negative ion sources by improving our understanding of the formation of ion beams from plasma sources and expand our knowledge of molecular negative ion generation in plasma environments leading to brighter ion beams. For example, understanding cancer requires cellular level tools to map how cells are changing. These maps are made using ion beams which are scanned across cell ....Understanding molecular negative ion production for use in pathology. The project aims to increase the yield of molecular negative ion sources by improving our understanding of the formation of ion beams from plasma sources and expand our knowledge of molecular negative ion generation in plasma environments leading to brighter ion beams. For example, understanding cancer requires cellular level tools to map how cells are changing. These maps are made using ion beams which are scanned across cells to remove material that is analysed at the atomic and molecular level. Ion beams are produced from plasma sources, but much of their operation is not understood. Such improved ion beams are expected to enable inexpensive and fast cellular level pathology at even small hospitals to tackle cancer for society’s benefit.Read moreRead less
Theoretical modelling and design of safe covalent anti-cancer drugs. Covalent drugs are a new class of drugs with outstanding potential in cancer therapy. Detailed computer modelling studies will be performed to determine how these drugs interact with an important target in cancer therapy, the epithelial growth factor receptor, and thereby aid the development of new cancer treatments.
Ultrafast molecular imaging with intense few-cycle laser pulses. The goal of this project is to record a series of frame-by-frame images of molecules undergoing transformations on ultra-fast (femtosecond) time-scale making a molecular movie. This project will employ intense, ultra-short laser pulses to illuminate the evolving molecules, while detecting resulting photons, electrons and ions to reconstruct the changing molecular structure.
Molecular movies using time-resolved momentum spectroscopies. This project aims to use time-resolved momentum spectroscopies to take snapshots of chemical and physical processes as they evolve in time. This project expects to use these molecular movies to track the changes to electron motion after they have absorbed light. Expected outcomes of this project include understanding how the motion of electrons can drive physical processes and induce chemical changes. This will provide significant ben ....Molecular movies using time-resolved momentum spectroscopies. This project aims to use time-resolved momentum spectroscopies to take snapshots of chemical and physical processes as they evolve in time. This project expects to use these molecular movies to track the changes to electron motion after they have absorbed light. Expected outcomes of this project include understanding how the motion of electrons can drive physical processes and induce chemical changes. This will provide significant benefits through expanding knowledge that will assist in controlling chemical reactions and developing technologies with improved performance, such as sensors and solar cells. Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE150100148
Funder
Australian Research Council
Funding Amount
$150,916.00
Summary
An STM/AFM Facility for Electroactive Materials Characterisation. A Scanning Tunnelling Microscope (STM)/Atomic Force Microscope (AFM) facility for electroactive materials characterisation: This project is expected to address an identified need for the characterisation of electroactive structures using scanning probe microscopy and builds on local expertise in allied methods. The instrumentation includes an electrochemical STM for electrical testing of molecular wires, switches, transistors and ....An STM/AFM Facility for Electroactive Materials Characterisation. A Scanning Tunnelling Microscope (STM)/Atomic Force Microscope (AFM) facility for electroactive materials characterisation: This project is expected to address an identified need for the characterisation of electroactive structures using scanning probe microscopy and builds on local expertise in allied methods. The instrumentation includes an electrochemical STM for electrical testing of molecular wires, switches, transistors and other single molecule electronic components, together with a pico-force tunnelling AFM (PF-TUNA) for the measurement and correlation of nano mechanical and electrical properties of fragile structures over larger areas. The facility will be a core asset for researchers that use electroactive material on conducting substrates in fields including fundamental corrosion science, nanotechnology, and moltronics.Read moreRead less
Industrial Transformation Training Centres - Grant ID: IC180100021
Funder
Australian Research Council
Funding Amount
$4,163,359.00
Summary
ARC Training Centre for the Development of Tools for Fragment Based Design. The ARC Training Centre for the Development of Tools for Fragment Based Design aims to inspire the next generation of drug discovery research leaders. It plans to provide direct experience with industry partners, training and master classes in early stage drug-discovery from industry experts. The Centre is expected to accelerate research translation and industry engagement by providing an efficient strategy for the scree ....ARC Training Centre for the Development of Tools for Fragment Based Design. The ARC Training Centre for the Development of Tools for Fragment Based Design aims to inspire the next generation of drug discovery research leaders. It plans to provide direct experience with industry partners, training and master classes in early stage drug-discovery from industry experts. The Centre is expected to accelerate research translation and industry engagement by providing an efficient strategy for the screening of a biological target and early medicinal chemistry for optimisation. The expected outcome of the Centre is to equip the trainees with the skills to make key contributions to the sustainability and growth of the sector and to provide significant capacity to address global challenges for 21st century pharmaceutical innovation.Read moreRead less