Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F

 

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dc.contributor.advisor Kuttel, Michelle en_ZA
dc.contributor.author Gordon, Marc Brian en_ZA
dc.date.accessioned 2015-06-26T11:29:35Z
dc.date.available 2015-06-26T11:29:35Z
dc.date.issued 2014 en_ZA
dc.identifier.citation Gordon, M. 2014. Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F. University of Cape Town. en_ZA
dc.identifier.uri http://hdl.handle.net/11427/13142
dc.description Includes bibliographical references. en_ZA
dc.description.abstract Modern Molecular Dynamics force fields, such as the CHARMM36 and GLYCAM06carbohydrate force fields, are parametrised to reproduce behaviours for specific molecules under specific conditions in order to be able to predict the behaviour of similar molecular systems, where there is often no experimental data. Coupled with the sheer number available, this makes choosing the appropriate force field a formidable task. For this reason it is important that modern force fields be regularly compared. Streptococcus pneumoniae is a cause of invasive pneumococcal disease (IPD) such as pneumonia and meningitis in children under five. While there are over 90 pneumococcal serotypes only a handful of these are responsible for disease. Immunisation with the conjugate vaccine PCV7, has markedly decreased invasive pneumoccocal disease. Following PCV7 immunisation, incidences of non-vaccine serotypes, especially serotype19A, have increased. en_ZA
dc.language.iso eng en_ZA
dc.subject.other Information Technology en_ZA
dc.title Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F en_ZA
dc.type Master Thesis
uct.type.publication Research en_ZA
uct.type.resource Thesis en_ZA
dc.publisher.institution University of Cape Town
dc.publisher.faculty Faculty of Science en_ZA
dc.publisher.department Department of Computer Science en_ZA
dc.type.qualificationlevel Masters
dc.type.qualificationname MSc en_ZA
uct.type.filetype Text
uct.type.filetype Image
dc.identifier.apacitation Gordon, M. B. (2014). <i>Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Computer Science. Retrieved from http://hdl.handle.net/11427/13142 en_ZA
dc.identifier.chicagocitation Gordon, Marc Brian. <i>"Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Computer Science, 2014. http://hdl.handle.net/11427/13142 en_ZA
dc.identifier.vancouvercitation Gordon MB. Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Computer Science, 2014 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/13142 en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Gordon, Marc Brian AB - Modern Molecular Dynamics force fields, such as the CHARMM36 and GLYCAM06carbohydrate force fields, are parametrised to reproduce behaviours for specific molecules under specific conditions in order to be able to predict the behaviour of similar molecular systems, where there is often no experimental data. Coupled with the sheer number available, this makes choosing the appropriate force field a formidable task. For this reason it is important that modern force fields be regularly compared. Streptococcus pneumoniae is a cause of invasive pneumococcal disease (IPD) such as pneumonia and meningitis in children under five. While there are over 90 pneumococcal serotypes only a handful of these are responsible for disease. Immunisation with the conjugate vaccine PCV7, has markedly decreased invasive pneumoccocal disease. Following PCV7 immunisation, incidences of non-vaccine serotypes, especially serotype19A, have increased. DA - 2014 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2014 T1 - Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F TI - Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F UR - http://hdl.handle.net/11427/13142 ER - en_ZA


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