ITP OpenIR  > 理论物理所2014年知识产出
Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study
ManickamAchari, V; Bryce, RA; Hashim, R; Hashim, R (reprint author), Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia.
2014
发表期刊PLOS ONE
ISSN1932-6203
卷号9期号:6页码:e101110
摘要The rational design of a glycolipid application (e. g. drug delivery) with a tailored property depends on the detailed understanding of its structure and dynamics. Because of the complexity of sugar stereochemistry, we have undertaken a simulation study on the conformational dynamics of a set of synthetic glycosides with different sugar groups and chain design, namely dodecyl beta-maltoside, dodecyl beta-cellobioside, dodecyl beta-isomaltoside and a C12C10 branched beta-maltoside under anhydrous conditions. We examined the chain structure in detail, including the chain packing, gauche/trans conformations and chain tilting. In addition, we also investigated the rotational dynamics of the headgroup and alkyl chains. Monoalkylated glycosides possess a small amount of gauche conformers (similar to 20%) in the hydrophobic region of the lamellar crystal (L-C) phase. In contrast, the branched chain glycolipid in the fluid L-alpha phase has a high gauche population of up to similar to 40%. Rotational diffusion analysis reveals that the carbons closest to the headgroup have the highest correlation times. Furthermore, its value depends on sugar type, where the rotational dynamics of an isomaltose was found to be 11-15% and more restrained near the sugar, possibly due to the chain disorder and partial inter-digitation compared to the other monoalkylated lipids. Intriguingly, the present simulation demonstrates the chain from the branched glycolipid bilayer has the ability to enter into the hydrophilic region. This interesting feature of the anhydrous glycolipid bilayer simulation appears to arise from a combination of lipid crowding and the amphoteric nature of the sugar headgroups.
部门归属[ManickamAchari, Vijayan ; Hashim, Rauzah] Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia ; [Bryce, Richard A.] Univ Manchester, Manchester Pharm Sch, Manchester, Lancs, England ; [ManickamAchari, Vijayan ; Hashim, Rauzah] Chinese Acad Sci, Kavli Inst Theoret Phys China, Beijing, Peoples R China
关键词Carbohydrate Liquid-crystals Thermotropic Phase-behavior Branched-chain Glycosides Particle Mesh Ewald Molecular-dynamics Synthetic Glycolipids Phospholipid-bilayers Physical-properties Lyotropic Phases Head Groups
学科领域Physics
资助者High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533] ; High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533] ; High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533] ; High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533]
DOI10.1371/journal.pone.0101110
URL查看原文
收录类别SCI
语种英语
资助者High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533] ; High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533] ; High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533] ; High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533]
WOS记录号WOS:000338506400080
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15728
专题理论物理所2014年知识产出
通讯作者Hashim, R (reprint author), Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia.
推荐引用方式
GB/T 7714
ManickamAchari, V,Bryce, RA,Hashim, R,et al. Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study[J]. PLOS ONE,2014,9(6):e101110.
APA ManickamAchari, V,Bryce, RA,Hashim, R,&Hashim, R .(2014).Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study.PLOS ONE,9(6),e101110.
MLA ManickamAchari, V,et al."Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study".PLOS ONE 9.6(2014):e101110.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[ManickamAchari, V]的文章
[Bryce, RA]的文章
[Hashim, R]的文章
百度学术
百度学术中相似的文章
[ManickamAchari, V]的文章
[Bryce, RA]的文章
[Hashim, R]的文章
必应学术
必应学术中相似的文章
[ManickamAchari, V]的文章
[Bryce, RA]的文章
[Hashim, R]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。