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Achari, VM; Nguan, HS; Heidelberg, T; Bryce, RA; Hashim, R; Bryce, RA (reprint author), Univ Manchester, Sch Pharm & Pharmaceut Sci, Manchester M13 9PT, Lancs, England.
Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
KeywordLiquid-crystalline Glycosides Deuterium Nmr Relaxation Particle Mesh Ewald Lipid-bilayer Dodecyl Maltoside Aqueous-solution Phase-behavior Alkyl Chains Force-field Simulations
AbstractGlycolipids form materials of considerable potential for a wide range of surfactant and thin film applications. Understanding the effect of glycolipid covalent structure on the properties of their thermotropic and lyotropic assemblies is a key step toward rational design of new glycolipid-based materials. Here, we perform molecular dynamics simulations of anhydrous bilayers of dodecyl beta-maltoside, dodecyl beta-cellobioside, dodecyl beta-isomaltoside, and a C12C10 branched beta-maltoside. Specifically, we examine the consequences of chain branching and headgroup identity on the structure and dynamics of the lamellar assemblies. Chain branching of the glycolipid leads to measurable differences in the dimensions and interactions of the lamellar assembly, as well as a more fluid-like hydrophobic chain region. Substitution of the maltosyl headgroup of beta Mal-C-12 by an isomaltosyl moiety leads to a significant decrease in bilayer spacing as well as a markedly altered pattern of inter-headgroup hydrogen bonding. The distinctive simulated structures of the two regioisomers provide insight into the difference of similar to 90 degrees C in their observed clearing temperatures. For all four simulated glycolipid systems, with the exception of the sn-2 chain of the branched maltoside, the alkyl chains are ordered and exhibit a distinct tilt, consistent with recent crystallographic analysis of a branched chain Guerbet glycoside. These insights into structure-property relationships from simulation provide an important molecular basis for future design of synthetic glycolipid materials.
2012
ISSN1520-6106
Volume116Issue:38Pages:11626-11634
Subject AreaPhysics
Indexed BySCI
Funding OrganizationUniversity of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05] ; University of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05] ; University of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05] ; University of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15026
Collection理论物理所科研产出_SCI论文
Corresponding AuthorBryce, RA (reprint author), Univ Manchester, Sch Pharm & Pharmaceut Sci, Manchester M13 9PT, Lancs, England.
Recommended Citation
GB/T 7714
Achari, VM,Nguan, HS,Heidelberg, T,et al. Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(38):11626-11634.
APA Achari, VM,Nguan, HS,Heidelberg, T,Bryce, RA,Hashim, R,&Bryce, RA .(2012).Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup.JOURNAL OF PHYSICAL CHEMISTRY B,116(38),11626-11634.
MLA Achari, VM,et al."Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup".JOURNAL OF PHYSICAL CHEMISTRY B 116.38(2012):11626-11634.
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