We use computer models to study biological systems at atomic resolution. Our particular focus is on molecules called proteoglycans, which are protein-carbohydrate conjugates found in a wide range of animals, including humans. Proteoglycans contribute both to the structure of tissues and to the communication involving cells in those tissues. Proteoglycans can be very complex, making it difficult to study them with experiments. Because of this, our computer modeling and simulation can provide information that we could not otherwise get.
We are grateful to the National Science Foundation, the National Institutes of Health, and the University of New England for past and present support of our research.
Dermatan sulfate is a glycosaminoglycan (GAG) that is found covalently attached to proteoglycans. The variability in its biological sequence with regard to length and modification with sulfate groups makes it difficult to obtain pure samples for experimental study. We are using atomic-resolution molecular simulations to characterize the flexibility of this polymer and how the addition of sulfate groups affects this flexibility.