Comparative simulation of pneumococcal serogroup 19 polysaccharide repeating units with two carbohydrate force fields
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- 作者：Michelle Kuttela ; mkuttel@cs.uct.ac.za" class="auth_mail ; Marc Gordona ; Neil Ravenscroftb
- 关键词：Streptococcus pneumoniae ; Vaccine ; Pneumococcal ; Force fields ; Molecular modelling
- 刊名：Carbohydrate Research
- 出版年：22 May 2014
- 年：2014
- 卷：390
- 期：Complete
- 页码：20-27
- 全文大小：2231 K
文摘
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Conformational analysis of repeating units in pneumococcal serotypes 19A and 19F.
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CHARMM and GLYCAM parameter sets show broad agreement.
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Force field differences are result of charges on aliphatic hydrogens.
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Different conformational motifs revealed for 19A and 19F serotypes.
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This may account for the lack of cross-protection of 19F vaccination against 19A.