Molecular simulations of carbohydrates and protein-carbohydrate interactions: motivation, issues and prospects.
The characterization of the 3D structure of oligosaccharides, their conjugates and analogs is particularly challenging for traditional experimental methods. Molecular simulation methods provide a basis for interpreting sparse experimental data and for independently predicting conformational and dynamic properties of glycans. Here, we summarize and analyze the issues associated with modeling carbohydrates, with a detailed discussion of four of the most recently developed carbohydrate force fields, reviewed in terms of applicability to natural glycans, carbohydrate-protein complexes and the emerging area of glycomimetic drugs. In addition, we discuss prospectives and new applications of carbohydrate modeling in drug discovery.
Fadda
Elisa
E
School of Chemistry, National University of Ireland, Galway, Ireland.
Woods
Robert J
RJ
D002236:Carbohydrate Conformation; D050260:Carbohydrate Metabolism; D002241:Carbohydrates / Q000737:chemistry*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011506:Proteins / Q000378:metabolism*
D002241:Carbohydrates; D011506:Proteins