We have studied an α-1,2-mannosidase, a cellulase, and a β-xylosidase by advanced modeling methods, using available tertiary structures as templates, with molecular mechanics, molecular dynamics, and quantum mechanics computational methods. Studying complexes of carbohydrates in the active sites of these hydrolases yields various optimal and suboptimal protein-carbohydrate conformations, and this allows an advanced understanding of protein structure-function relationships and of pathways to and from the transition states of these complexes. We are now studying the mechanism of a thioesterase that catalyzes the hydrolysis of the thioester bond between fatty acids and Coenzyme A.
Peter Reilly’s other chemical engineering project
