Department of Physics, Manonmaniam Sundaranar University, Tirunelveli 627 012, Tamilnadu, India.
Carbohydr Res. 2010 Sep 23;345(14):2030-7. doi: 10.1016/j.carres.2010.06.021. Epub 2010 Jul 8.
The inherent flexibility and lack of strong intramolecular interactions of oligosaccharides demand the use of theoretical methods for their structural elucidation. In spite of the developments of theoretical methods, not much research on glycoinformatics is done so far when compared to bioinformatics research on proteins and nucleic acids. We have developed three dimensional structural database for a sialic acid-containing carbohydrates (3DSDSCAR). This is an open-access database that provides 3D structural models of a given sialic acid-containing carbohydrate. At present, 3DSDSCAR contains 60 conformational models, belonging to 14 different sialic acid-containing carbohydrates, deduced through 10 ns molecular dynamics (MD) simulations. The database is available at the URL: http://www.3dsdscar.org.
寡糖的固有灵活性和缺乏强的分子内相互作用要求使用理论方法来进行其结构阐明。尽管理论方法有所发展,但与蛋白质和核酸的生物信息学研究相比,迄今为止对糖生物学信息学的研究还不多。我们已经开发了一个含有唾液酸的碳水化合物的三维结构数据库(3DSDSCAR)。这是一个开放获取的数据库,提供了给定含有唾液酸的碳水化合物的 3D 结构模型。目前,3DSDSCAR 包含 60 个构象模型,属于 14 种不同的含有唾液酸的碳水化合物,通过 10 ns 的分子动力学(MD)模拟推断得出。该数据库可在以下网址获取:http://www.3dsdscar.org。