期刊
CARBOHYDRATE RESEARCH
卷 345, 期 2, 页码 330-333出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.carres.2009.11.003
关键词
Aeromonas salmonicida; Lipopolysaccharide; Molecular simulation; NMR; Exchange NOE; Conformational exchange
资金
- Swedish Research Council (VR)
- Parallel Computers (PDC), Stockholm, Sweden
An atomistic all-atom molecular dynamics simulation of the trisaccharide [beta-D-ManpNAc-(1 -> 4)[alpha-D-Glcp-(1 -> 3)]-alpha-L-Rhap-OMe with explicit solvent molecules has been carried out. The trisaccharide represents a model for the branching region of the O-chain polysaccharide of a strain from Aeromonas salmonicida. The extensive MD simulations having a 1-mu s duration revealed a conformational dynamics process on the nanosecond time scale, that is, a 'time window' not extensively investigated for carbohydrates to date. The results obtained from the MD simulation underscore the predictive power of molecular simulations in studies of biomolecular systems and also explain an unusual nuclear Overhauser effect originating from conformational exchange. (C) 2009 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据