Perspective on computational simulations of glycosaminoglycans

• DOI: 10.1002/wcms.1388
• Publication Date: 2018-09-10T16:31:50Z
• Authors: Balaji Nagarajan; Nehru Viji Sankar...; Umesh R. Desai
• Keywords: Sophistication

Glycosaminoglycans (GAGs) represent a formidable frontier for chemists, biochemists, biologists, medicinal chemists and drug delivery specialists because of massive structural complexity. GAGs are arguably the most complex, natural linear biopolymers with theoretical diversity orders magnitude higher than proteins nucleic acids. Yet, this remains generally untapped. Computational approaches offer major routes to understand GAG structure dynamics so as enable novel applications these biopolymers. In fact, computational algorithms, softwares, online tools techniques have reached level sophistication that help atomistic details conformational variation protein recognition individual sequences. This review describes current challenges in study GAGs. It presents history findings since earliest mention (the 1960s), development parameters force fields specific GAGs, application understanding structure-function relationship. also section on how perform simulation which is directed toward researchers interested entering promising field potential impact therapy.