A MARTINI extension for Pseudomonas aeruginosa PAO1 lipopolysaccharide
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- 作者：Brad Van Oosten ; bv07ay@brocku.ca" class="auth_mail" title="E-mail the corresponding author ; Thad A. Harroun
- 关键词：Lipopolysaccharide ; POPE ; MARTINI ; Coarse grain ; GROMACS ; P. aeruginosa ; Molecular dynamics
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：63
- 期：Complete
- 页码：125-133
- 全文大小：2984 K
文摘
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An MD model of a lipopolysaccharide was created as an extension to MARTINI.
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The model was tested with MARTINI's polarized and non polarized water models.
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Comparison was made with all-atom simulations as well as neutron scattering data.
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The membrane structure was well reproduced by the coarse grained model.
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A computational efficiency of 92× greater than all-atom simulations was achieved.