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
From structures to systems: A hierachical approach to understanding sub-cellular components. This program will dramatically extend the range of biomolecular systems that can be modelled with near atomistic precision. It will provide a better understanding of the structure and function of proteins involved in the regulation of membrane fusion and fission as well as shedding light on the assembly of large-scale protein-protein and protein-membrane complexes in general. The work will help place Au ....From structures to systems: A hierachical approach to understanding sub-cellular components. This program will dramatically extend the range of biomolecular systems that can be modelled with near atomistic precision. It will provide a better understanding of the structure and function of proteins involved in the regulation of membrane fusion and fission as well as shedding light on the assembly of large-scale protein-protein and protein-membrane complexes in general. The work will help place Australia at the forefront of developing simulation techniques in biomolecular systems, which are widely used within the chemical and pharmaceutical industries for modelling processes ranging from protein-drug interactions to the phase behaviour of lipids and surfactants. Read moreRead less
Increasing the Efficiency of Biomolecular Simulations. This program will extend the range of biomolecular systems that can be modelled with near atomistic precision. It will provide a better understanding of the structure and function of proteins involved in the regulation of membrane fusion and fission as well as shedding light on the assembly of large-scale protein-protein and protein-membrane complexes in general. The work will help place Australia at the forefront of developing simulation t ....Increasing the Efficiency of Biomolecular Simulations. This program will extend the range of biomolecular systems that can be modelled with near atomistic precision. It will provide a better understanding of the structure and function of proteins involved in the regulation of membrane fusion and fission as well as shedding light on the assembly of large-scale protein-protein and protein-membrane complexes in general. The work will help place Australia at the forefront of developing simulation techniques in biomolecular systems, which are widely used within the chemical and pharmaceutical industries. It will also provide opportunities for the training and development of young Australian researchers with top European laboratories. Read moreRead less
Self organization in (bio)molecular systems: Simulating the folding and aggregation of peptides, proteins and lipids. Molecular self-assembly is a basic property of living systems. Most proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines. Understanding how this occurs is a fundamental theoretical challenge with widespread application. Work will focus on developing methodology to simulate, computationally, the folding and aggrega ....Self organization in (bio)molecular systems: Simulating the folding and aggregation of peptides, proteins and lipids. Molecular self-assembly is a basic property of living systems. Most proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines. Understanding how this occurs is a fundamental theoretical challenge with widespread application. Work will focus on developing methodology to simulate, computationally, the folding and aggregation of peptides, proteins, and lipids. The aim is to accurately predict the structures of small peptides in solution and to refine crude models of larger molecules (complexes). This will facilitate the development of peptide based therapeutics and is essential in exploiting the growing volume of genetic information in biology and medicine.Read moreRead less