Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields. The ability to accurately model the structural and functional aspects of biomolecular systems at an atomic level is of fundamental importance in the pharmaceutical and biotechnological industries. By developing new approaches for treating dispersion terms and transition metals we aim to improve our understanding of critical biomolecular systems such as how novel anti-cancer metal complexes interact with DNA ....Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields. The ability to accurately model the structural and functional aspects of biomolecular systems at an atomic level is of fundamental importance in the pharmaceutical and biotechnological industries. By developing new approaches for treating dispersion terms and transition metals we aim to improve our understanding of critical biomolecular systems such as how novel anti-cancer metal complexes interact with DNA and block transcription and the role various transition metals such as Cu(II) and Zn(II) stabilize the conformations of peptides involved in Alzheimer's disease. In addition by greatly expanding the range of systems that can be modeled efficiently the work will have widespread benefits in academic research as well as for industry.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0344441
Funder
Australian Research Council
Funding Amount
$390,000.00
Summary
New Generation Metalloenzyme Magnetic Circular Dichroism Spectrometer Systems. Funding is sought to enhance the existing collaborations between UQ, ANU, Sydney and other universities in the study of metal-centred molecules of biological interest through the construction of advanced magnetic circular dichroism (MCD) spectrometers. These facilities will be the best instruments of their kind, and will enable researchers at Australian institutions to enhance the quality of their research and remain ....New Generation Metalloenzyme Magnetic Circular Dichroism Spectrometer Systems. Funding is sought to enhance the existing collaborations between UQ, ANU, Sydney and other universities in the study of metal-centred molecules of biological interest through the construction of advanced magnetic circular dichroism (MCD) spectrometers. These facilities will be the best instruments of their kind, and will enable researchers at Australian institutions to enhance the quality of their research and remain internationally competitive through the application of modern MCD spectroscopic techniques to the study of metal-centred biomolecules. These facilities will drive a number of programs in the area of metalloenzyme and photosystem II research.Read moreRead less
Structural and Mechanistic Studies of the Oxygen Evolving Centre in Photosystem II. Hydrogen fuel production from electricity and water sources, such as sea water, represents the ultimate goal for the research described here. This is part of an overall scheme, called "Artificial Photosynthesis", to generate clean renewable energy. The present project is an important step in this ambitious program and directly addresses a key hurdle which must be overcome to make artificial photosynthesis feasibl ....Structural and Mechanistic Studies of the Oxygen Evolving Centre in Photosystem II. Hydrogen fuel production from electricity and water sources, such as sea water, represents the ultimate goal for the research described here. This is part of an overall scheme, called "Artificial Photosynthesis", to generate clean renewable energy. The present project is an important step in this ambitious program and directly addresses a key hurdle which must be overcome to make artificial photosynthesis feasible. This hurdle is the efficient electrical conversion of water into hydrogen and oxygen, a two part process of which the latter is the most chemically difficult. The project aims to 'steal nature's secrets', by deciphering and then technologically mimicking the highly efficient means by which plants carry out these processes.Read moreRead less
Understanding aerobic respiration: Models for the catalytic centre in proton-pumping heme-copper oxidases. This project tackles ?head on? a key challenge in contemporary biological inorganic chemistry, understanding how at the atomic level aerobic life uses oxygen. All life we see is aerobic, and thus the conceptual advances from this research will progress understanding of our world and ourselves? an important cultural goal. Advancing knowledge of such fundamental processes sits firmly in the a ....Understanding aerobic respiration: Models for the catalytic centre in proton-pumping heme-copper oxidases. This project tackles ?head on? a key challenge in contemporary biological inorganic chemistry, understanding how at the atomic level aerobic life uses oxygen. All life we see is aerobic, and thus the conceptual advances from this research will progress understanding of our world and ourselves? an important cultural goal. Advancing knowledge of such fundamental processes sits firmly in the area of the Research Priority Goal: Breakthrough Science. Postgraduate research students will be trained in sophisticated state-of-the-art theoretical and synthetic chemical methodologies. The project will enhance Australia's research capability in biological (inorganic) chemistry and promote Australia's standing in the International research community.Read moreRead less
Catalytic Electron Transfer in Photosystem II of Plants and Bacteria. Large scale hydrogen production from electricity and abundant water sources, such as sea water, represents the ultimate goal for the research described here. This is part of an overall scheme, called "Artificial Photosynthesis", to generate clean renewable energy. Although the present project is but one step in this ambitious program, it directly addresses a key hurdle which must be overcome to make the project feasible. This ....Catalytic Electron Transfer in Photosystem II of Plants and Bacteria. Large scale hydrogen production from electricity and abundant water sources, such as sea water, represents the ultimate goal for the research described here. This is part of an overall scheme, called "Artificial Photosynthesis", to generate clean renewable energy. Although the present project is but one step in this ambitious program, it directly addresses a key hurdle which must be overcome to make the project feasible. This is the efficient electrical conversion of water into hydrogen and oxygen, a two part process of which the latter is the most chemically difficult. The project aims to 'steal nature's secrets', by deciphering and then technologically mimicking the highly efficient means by which plants carry out these processes.Read moreRead less
Bio-Physical Studies of the Oxygen Evolving Complex in Photosystem II. Hydrogen fuel production from electricity and water sources, such as sea water, represents the ultimate goal for the research described here. This is part of an overall scheme, called "Artificial Photosynthesis", to generate clean renewable energy. The present project is an important step in this ambitious program and directly addresses a key hurdle which must be overcome to make artificial photosynthesis feasible. This hurdl ....Bio-Physical Studies of the Oxygen Evolving Complex in Photosystem II. Hydrogen fuel production from electricity and water sources, such as sea water, represents the ultimate goal for the research described here. This is part of an overall scheme, called "Artificial Photosynthesis", to generate clean renewable energy. The present project is an important step in this ambitious program and directly addresses a key hurdle which must be overcome to make artificial photosynthesis feasible. This hurdle is the efficient electrical conversion of water into hydrogen and oxygen, a two part process of which the latter is the most chemically difficult. The project aims to 'steal nature's secrets', by deciphering and then technologically mimicking the highly efficient means by which plants carry out these processes.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
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
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0775660
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
A National Biomedical Electron Paramagnetic Resonance and Molecular Imaging Centre. Multifrequency continuous wave and pulsed electron paramagnetic resonance spectroscopy and molecular imaging instrumentation will provide forefront technologies in identifying, characterising, quantifying, visualising and manipulating fundamental chemical and biologically relevant processes involving free radicals, metalloproteins and metal ions. This technology is crucial in validating these functional processes ....A National Biomedical Electron Paramagnetic Resonance and Molecular Imaging Centre. Multifrequency continuous wave and pulsed electron paramagnetic resonance spectroscopy and molecular imaging instrumentation will provide forefront technologies in identifying, characterising, quantifying, visualising and manipulating fundamental chemical and biologically relevant processes involving free radicals, metalloproteins and metal ions. This technology is crucial in validating these functional processes at the cellular and tissue level and for providing invaluable and unique biomedical information under physiological conditions. This synergistic and highly integrative approach will make available new techniques for identifying major disease mechanisms such as cardiovascular disease with a potential to improve and maintain health. Read moreRead less