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题名: Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study
作者: ManickamAchari, V ;  Bryce, RA ;  Hashim, R
刊名: PLOS ONE
出版日期: 2014
卷号: 9, 期号:6, 页码:e101110
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
学科分类: Physics
DOI: 10.1371/journal.pone.0101110
通讯作者: Hashim, R (reprint author), Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia.
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
英文摘要: 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.
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]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000338506400080
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15728
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
ManickamAchari, V,Bryce, RA,Hashim, R. Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study[J]. PLOS ONE,2014,9(6):e101110.
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