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Biomedical Engineering and Bioengineering Commons

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Theses/Dissertations

Graduate Theses and Dissertations

2008

Automated docking

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Full-Text Articles in Biomedical Engineering and Bioengineering

Computational Analysis Of The Phylogeny And Thermodynamics Of Glycoside Hydrolases, John Blakely Mertz Jan 2008

Computational Analysis Of The Phylogeny And Thermodynamics Of Glycoside Hydrolases, John Blakely Mertz

Graduate Theses and Dissertations

My research has focused on using computation by means of phylogenetic analysis and molecular mechanics docking studies to further extend knowledge of glycoside hydrolases (GHs). Phylogenetic analysis was used to crystallize the fundamental differences between specific types of cellulases in GH family 6 (GH6). Cellulase enzymes were then examined for functional divergence in order to determine the cause of substrate specificity, finding that very often, active site amino acid residues were highly retained, but surface residues had changed over time, most likely to help interact with other enzymes or larger substrates. Automated docking was able to provide support for the ...