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ManickamAchari, V; Bryce, RA; Hashim, R; Hashim, R (reprint author), Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia.
Conformational Dynamics of Dry Lamellar Crystals of Sugar Based Lipids: An Atomistic Simulation Study
Source PublicationPLOS ONE
Language英语
KeywordCarbohydrate Liquid-crystals Thermotropic Phase-behavior Branched-chain Glycosides Particle Mesh Ewald Molecular-dynamics Synthetic Glycolipids Phospholipid-bilayers Physical-properties Lyotropic Phases Head Groups
AbstractThe 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.
2014
ISSN1932-6203
Volume9Issue:6Pages:e101110
Subject AreaPhysics
DOI10.1371/journal.pone.0101110
Indexed BySCI
Funding OrganizationHigh 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]
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15728
Collection理论物理所科研产出_SCI论文
Corresponding AuthorHashim, R (reprint author), Univ Malaya, Dept Chem, Kuala Lumpur 59100, Malaysia.
Recommended Citation
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.
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