3DSDSCAR-a three dimensional structural database for sialic acid-containing through molecular dynamics simulation

被引：18

作者：

Veluraja, Kasinadar ^{[1
]}

Selvin, Jeyasigamani F. A. ^{[1
]}

Venkateshwari, Selvakumar ^{[1
]}

Priyadarzini, Thanu R. K. ^{[1
]}

机构：

[1] Manonmaniam Sundaranar Univ, Dept Phys, Tirunelveli 672012, Tamil Nadu, India

来源：

CARBOHYDRATE RESEARCH | 2010年 / 345卷 / 14期

关键词：

Sialic acid; Molecular dynamics simulation; Three dimensional structure; Conformational model; Database; CARBOHYDRATE-RECOGNITION; CONFORMATIONAL-ANALYSIS; FORCE-FIELD; PROTEIN RECOGNITION; CRYSTAL-STRUCTURE; NMR-SPECTROSCOPY; AQUEOUS-SOLUTION; CHOLERA-TOXIN; CELL-SURFACE; OLIGOSACCHARIDES;

D O I：

10.1016/j.carres.2010.06.021

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：2030 / 2037

页数：8

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