Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study

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	Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study
	ManickamAchari, V ; Bryce, RA ; Hashim, R
刊名	PLOS ONE
	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
ISSN号	1932-6203
通讯作者	Hashim, R (reprint author), Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia.
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.
学科主题	Physics
收录类别	SCI
资助信息	High Impact Grant (HIR) from the Ministry of Higher Education (Malaysia); University of Malaya [UM.C/625/1/HIR/MOHE/05]; European Union [233533]
原文出处	http://dx.doi.org/10.1371/journal.pone.0101110
语种	英语
WOS记录号	WOS:000338506400080
公开日期	2015-06-03
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15728]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	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.
APA	ManickamAchari, V,Bryce, RA,&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.