Learning to predict polymorphism through simulation of nucleation and nanoparticle evolution. Many substances are capable of exhibiting a myriad of different structures despite having the same composition. This behaviour can have a significant impact on the production of new pharmaceuticals, since the sudden appearance of a new form can lead to instant withdrawal of the drug. By understanding how different forms grow, rather than focusing on just the stability of the product, this research will ....Learning to predict polymorphism through simulation of nucleation and nanoparticle evolution. Many substances are capable of exhibiting a myriad of different structures despite having the same composition. This behaviour can have a significant impact on the production of new pharmaceuticals, since the sudden appearance of a new form can lead to instant withdrawal of the drug. By understanding how different forms grow, rather than focusing on just the stability of the product, this research will lead to more reliable prediction of how pharmaceutical molecules might assemble. The same technology will potentially have impacts in many areas of nanoscience through improvements in efficiency, including the production of minerals, desalination and undersea gas recovery.Read moreRead less
Theoretical modelling study of thin film permeability. Loss of water from open storages through evaporation exceeds 40 per cent. This project will study the structure, stability and permeation properties of the protective ultra-thin layers. The knowledge will help design novel evaporation suppressants which will drastically reduce water losses and will be crucial for new membrane and drug delivery technologies.
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
The role of hypohalous acids and related oxidants in the oxidative damage of biological systems: a computational investigation. The aim of this project is to decipher the molecular mechanisms of key reactions involved in oxidative damage to biomolecules. The study will lead to a better understanding of oxidative stress in biological systems and its role in chronic inflammatory disease, heart disease, and cancer.
Discovery Early Career Researcher Award - Grant ID: DE140100311
Funder
Australian Research Council
Funding Amount
$395,220.00
Summary
Mimicking nature: computational design of better antioxidants. The project will address a major challenge in biochemistry: how to design antioxidants that effectively scavenge harmful free radicals. This will involve the use of state-of-the-art quantum chemistry calculations to determine the molecular mechanisms of natural antioxidants and to design artificial antioxidants with higher efficacy. This project will introduce new concepts and methodologies that build on recent breakthrough research, ....Mimicking nature: computational design of better antioxidants. The project will address a major challenge in biochemistry: how to design antioxidants that effectively scavenge harmful free radicals. This will involve the use of state-of-the-art quantum chemistry calculations to determine the molecular mechanisms of natural antioxidants and to design artificial antioxidants with higher efficacy. This project will introduce new concepts and methodologies that build on recent breakthrough research, revealing a novel mechanism of action of natural antioxidants. This will unravel the reaction mechanisms underlying defence against radical damage to key biomolecules, and will allow the design of bioinspired antioxidants for the treatment of oxidative-damage related diseases that affect millions of people.Read moreRead less
Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program inv ....Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program involving a synergy between software development and visualization, and sophisticated modelling of the detailed nature of molecular crystals, the project contributes directly to producing researchers familiar with state-of-the-art theoretical and computational techniques, and well equipped to match the needs of one of the nation's articulated research priorities.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
Producing clean energy through geomimetic chemistry. This project aims to provide new chemical pathways able to produce clean energy by following a computational geomimetic approach. It will generate new knowledge in the field of materials science, by characterising the rich mineral chemistry observed on ocean floors and in extra-terrestrial environments that is naturally able to produce fuel through harvesting carbon dioxide. Expected outcomes include a full understanding of chemical reactions ....Producing clean energy through geomimetic chemistry. This project aims to provide new chemical pathways able to produce clean energy by following a computational geomimetic approach. It will generate new knowledge in the field of materials science, by characterising the rich mineral chemistry observed on ocean floors and in extra-terrestrial environments that is naturally able to produce fuel through harvesting carbon dioxide. Expected outcomes include a full understanding of chemical reactions that are at present unexplored at a fundamental level. This will open new perspectives in their potential employment to address the contemporary challenge of producing clean energy and will generate environmental and economic benefit to the Australian and international communities.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE210100256
Funder
Australian Research Council
Funding Amount
$415,283.00
Summary
Extracting the hidden structure of glass from particle vibrations. Predicting the rigid behaviour of glass from its disordered, amorphous atomic structure remains a challenge in materials science. This project aims to define an innovative measure of structure based on how constrained each particle is, which can be quantified by measuring the particles’ vibrations. Using this new measure of structure, this project expects to link the microscopic structure of glass to its macroscopic properties v ....Extracting the hidden structure of glass from particle vibrations. Predicting the rigid behaviour of glass from its disordered, amorphous atomic structure remains a challenge in materials science. This project aims to define an innovative measure of structure based on how constrained each particle is, which can be quantified by measuring the particles’ vibrations. Using this new measure of structure, this project expects to link the microscopic structure of glass to its macroscopic properties via computer simulations. Expected outcomes of this project include a new methodology for characterising amorphous materials and an improved understanding of the nature of glass. This should provide significant benefits, such as an increased ability to rationally design amorphous materials with desired properties.Read moreRead less