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 | Research Interests |  |
| 2000 - 2007
| XSophe |
| | The XSophe computer simulation software suite [1-3] consisting of authentication and corba daemons, the XSophe W-windows interface and the computational program Sophe is a state-of-the-art package for simulating electron paramagnetic resonance spectra. The Sophe program performs the computer simulation and includes a number of new technologies including; the SOPHE partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation line width model, parallelisation (OpenMP - for SGI computers running the Irix operating system) and spectral optimisation. In conjunction with the SOPHE partition scheme and the field segmentation algorithm, the SOPHE interpolation scheme [4] and mosaic misorientation linewidth model greatly increase the speed of simulations for most spin systems. For complex systems parallelisation enables the simulation of these systems on a multiprocessor computer and the optimisation algorithms in the suite provide the experimentalist with the possibility of finding the spin Hamiltonian parameters in a systematic manner rather than a trial-and-error process. | | Links: | XSophe |
| Keywords: | epr (cw and pulsed), endor, eldor bioinorganic chemistry, metalloproteins, XSophe, Molecular Sophe, Resonanz, high performance computing |
| | 1985 - 2007
| EPR |
| | Electron paramagnetic resonance (EPR), or electron spin resonance (ESR) uses the properties of magnetic dipole transitions in electron spin and electron-nuclear coupled spin systems and related phenomena and is a powerful tool for probing the electronic properties of both ordered and disordered solid state materials, chemical complexes and biological materials. Both CW and pulsed methods, such as electron spin echo envelope modulation (ESEEM) and other multipulse options, permit the non-destructive characterisation of structural and dynamic properties at molecular level, e.g. species identification, crystal fields, molecular orbit-overlap, molecular rotation correlation time, electron-nuclear spin-spin couplings, nuclear quadruple splittings, correlated transitions, spin-lattice relaxation, phase memory processes and coherent polarization-transfer mechanisms. EPR phenomena are analyzed by means of the spin-Hamiltonian and density- matrix formalisms, supplemented by computer simulations.
Specifically this has involved:
• development of a computer simulation software suite (XSophe-Sophe-XeprView) for the analysis of continuous wave EPR spectra (XSophe 1.02, 1.04, 1.1, 1.1.2, 1.1.3 and 1.1.4),
• development of the Molecular Sophe computer simulation software suite for the analysis of CW and pulsed EPR and ENDOR spectra.
• development of the computer simulation software suite
• commercialisation of the XSophe computer simulation software through Bruker Biospin,
• development of homotopy as an alternative approach for the computer simulation of randomly oriented EPR spectra,
• development of an integrated computer simulation software suite (Molecular Sophe) based on molecular structure for the analysis of CW EPR, pulsed EPR, CW ENDOR and pulsed ENDOR spectra.
• structural characterisation of the molybdenum enzymes dimethylsulfoxide reductase and dimethylsulfide dehydrogenase.
• structural characterisation of the binuclear Fe(III)--(OH)-Zn(II) and Fe(III)-(O)-Mn(II) centres in red kidney bean and sweet potato purple acid phosphatases.
• structural characterisation of the molybdoenzymes, dimethylsulfoxide reductase, dimethylsulfide dehydrogenase and bacterial sulfite oxidase.
• application of multifrequency EPR and density functional theory calculations to the determination of the electronic structure of a series of thiomolybdenyl complexes.
• structural characterisation of mono- and bi-nuclear copper(II) complexes with cyclic peptides.
• characterisation of mono- and poly-nuclear nitroxides using CW and pulsed EPR spectroscopy and
• providing state of the art CW and pulsed EPR instrumentation for scientists at the University of Queensland and within Australia.
| | Links: | EPR |
| Keywords: | epr (cw and pulsed), endor, eldor bioinorganic chemistry, metalloproteins, XSophe, Molecular Sophe, Resonanz, high performance computing |
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