Elucidation of Function Within Digital Data
In today’s world of genomes, high throughput screening, and microarrays, biological research is interdependent upon computational power. The Wackett laboratory strives to answer important biological questions while utilizing the benefits of cross-sectional research at this intersection. They have a number of projects using the computational abilities at MSI.
The leading projects currently involve data mining of genomes for new functionalities. To determine function and relatedness to other experimentally determined proteins, they utilize sequence alignment programs like clustalw, phylogenetic programs like phylip, and structure analysis programs like Schrodinger and Discovery Studios. This computational work allows the researchers to make hypotheses that they can further investigate in the laboratory via detailed biochemical analysis.
The group also uses protein crystallization to answer questions about enzyme mechanisms and substrate binding. Solving crystallographic coordinates and visualizing solved structures requires additional computational resources.
Structural comparison and substrate docking experiments are another area of active research. Two new projects will utilize docking experiments. The first involves modeling protein mutants with varying substrate specificity to allow for a larger substrates to facilitate mechanistic studies. The second involves determining which substances in tracking fluids have the potential to dock into biodegradative enzyme active sites. This project will use large scale docking methods for analysis and target determinations.
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