Master's Thesis
I have included everything I created during my MSc:
- Master's Thesis
- Master's Thesis Presentation
- CIBCB 2014 Paper Submission (Publication)
- CIBCB 2014 Paper Presentation
- Mapping the New Knowledges 2014 Presentation
Abstract
Experimental Extended X-ray Absorption Fine Structure (EXAFS) spectra carry information about the chemical structure of metal protein complexes. However, predicting the structure of such complexes from EXAFS spectra is not a simple task. Currently methods such as Monte Carlo optimization or simulated annealing are used in structure refinement of EXAFS. These methods have proven somewhat successful in structure refinement but have not been successful in finding the global minima.
Multiple population based algorithms, including a genetic algorithm, a restarting genetic algorithm, differential evolution, and particle swarm optimization, are studied for their effectiveness in structure refinement of EXAFS. The oxygen-evolving complex in S1 is used as a benchmark for comparing the algorithms. These algorithms were successful in finding new atomic structures that produced improved calculated EXAFS spectra over atomic structures previously found.