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CarbBuilder: an adjustable tool for building 3D molecular structures of carbohydrates for molecular simulation
Stockholm University, Faculty of Science, Department of Organic Chemistry.
2011 (English)In:  Proceedings - 2011 7th IEEE International Conference on eScience, eScience 2011, , art. no. 6123304, 2011, 395-402 p.Conference paper, Published paper (Refereed)
Abstract [en]

CarbBuilder is a software tool for building 3D structures of carbohydrates, which are the most structurally varied of all molecular classes. CarbBuilder was designed with the dual aims of portability and adaptability, using an iterative software development approach. CarbBuilder employs a simple algorithm, using heuristics based upon experimental data to convert a primary structure description of a carbohydrate molecule into a three-dimensional structure file. This straightforward approach means that CarbBuilder can be easily adapted: users can add additional monosaccharide building blocks or alter the conformational defaults to suit specific requirements. The output carbohydrate structure can be used for subsequent molecular simulation investigations. CarbBuilder is freely available and portable: it is a text-based stand-alone program that can run on Windows, Linux and MacOS X systems without installation.

Place, publisher, year, edition, pages
2011. 395-402 p.
Keyword [en]
chemistry computing, digital simulation, iterative methods
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-72051DOI: 10.1109/eScience.2011.61ISBN: 978-1-4577-2163-2 (print)OAI: oai:DiVA.org:su-72051DiVA: diva2:488801
Conference
2011 Seventh IEEE International Conference on eScience
Funder
Swedish Research Council
Available from: 2012-02-02 Created: 2012-02-02 Last updated: 2013-10-22Bibliographically approved

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