Principal Investigator

Aaron J Oakley Coordination Chemistry and Spectro-Electrochemistry, RSC, Australian National University

Project Title

Conformational Itinerary of Sugar Rings in Manno- Cellulo- and Xylo-hydrolases.

Brief Description for General Publications

This proposal concerns molecular dynamics of enzymes that cleave carbohydrate polymers. The most common form for C6 sugars (both alone and in polymers) is the "chair" conformation. In order to cleave polymers of sugars, the sugar ring that is being cleaved must transit to an energetically unfavourable "skew" or "boat" conformation. The dynamics of this transition can be modelled using new high-accuracy force fields for proteins and carbohydrates and steered molecular dynamics.