Gebst A G, Grachev A A, Shashkov A S, Nifant'ev N E
Bioorg Khim. 2007 Jan-Feb;33(1):28-43.
A growing number of modern studies of carbohydrates is devoted to spatial mechanisms of their participation in the cell recognition processes and directed design of inhibitors of these processes. Any progress in this field is impossible without the development of theoretical conformational analysis of carbohydrates. In this review, we generalize literature data on the potentialities of using of different molecular-mechanic force fields, the methods of quantum mechanics, and molecular dynamics to study the conformation of glycoside bond. A possibility of analyzing the reactivity of carbohydrates with the computation techniques is also discussed in brief.
越来越多关于碳水化合物的现代研究致力于其参与细胞识别过程的空间机制以及这些过程抑制剂的定向设计。如果没有碳水化合物理论构象分析的发展,该领域的任何进展都是不可能的。在这篇综述中,我们总结了关于使用不同分子力学力场、量子力学方法和分子动力学来研究糖苷键构象的文献数据。还简要讨论了用计算技术分析碳水化合物反应性的可能性。