Computerized Molecular Modeling for Discovering Promising Glycosaminoglycan Oligosaccharides that Modulate Protein Function.

Glycosaminoglycans (GAGs) are a class of highly negatively charged polysaccharides that plays a major role in various biological processes through their interaction with hundreds of proteins. A major challenge in understanding the specific protein-GAG interaction is their structural diversity and complexity. Recently, computational approaches have been used extensively in addressing this challenge. In this chapter, we present a generally-applicable methodology termed Combinatorial Virtual Library Screening (CVLS) that can identify potential high-affinity, high-specificity sequence(s) binding to a suitable GAG-binding protein from large GAG combinatorial libraries of various lengths and structural patterns.