| 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 existence of several putative subsites within GH6 enzymes, along with providing more information about the possible residues to play the role of catalytic base. |
