期刊
DRUG DISCOVERY TODAY
卷 15, 期 15-16, 页码 596-609出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2010.06.001
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资金
- Science Foundation of Ireland (SFI) [07/RP1/B1321]
- Science Foundation Ireland (SFI) [07/RP1/B1321] Funding Source: Science Foundation Ireland (SFI)
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.
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