UCT CS Research Document Archive

CarbBuilder: Software for Building Molecular Models of Complex Oligo- and Polysaccharide Structures

Kuttel, Michelle M., Jonas Stahle and Goran Widmalm (2016) CarbBuilder: Software for Building Molecular Models of Complex Oligo- and Polysaccharide Structures. Journal of Computational Chemistry 37(22):2098-2105.

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Abstract

CarbBuilder is a portable software tool for producing three dimensional molecular models of carbohydrates from the simple text specification of a primary structure. CarbBuilder can generate a wide variety of carbohydrate structures, ranging from monosaccharides to large, branched polysaccharides. Version 2.0 of the software, described in this article, supports monosaccharides of both mammalian and bacterial origin and a range of substituents for derivatization of individual sugar residues.
This improved version has a sophisticated building algorithm to explore the range of possible conformations for a specified carbohydrate molecule. Illustrative examples of models of complex polysaccharides produced by CarbBuilder demonstrate the capabilities of the software. CarbBuilder is freely available under the Artistic License 2.0 from https://people.cs.uct.ac.za/~mkuttel/Downloads.html.

EPrint Type:Journal (Paginated)
Keywords:CarbBuilder
carbohydrate
molecular modelling
polysaccharide conformation
C. Albicans
3D model
Shigella flexneri
Subjects:D Software: D.2 SOFTWARE ENGINEERING
J Computer Applications: J.2 PHYSICAL SCIENCES AND ENGINEERING
I Computing Methodologies: I.6 SIMULATION AND MODELING
ID Code:1080
Deposited By:Kuttel, Michelle
Deposited On:28 July 2016