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题名: Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup
作者: Achari, VM ;  Nguan, HS ;  Heidelberg, T ;  Bryce, RA ;  Hashim, R
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2012
卷号: 116, 期号:38, 页码:11626-11634
关键词: LIQUID-CRYSTALLINE GLYCOSIDES ;  DEUTERIUM NMR RELAXATION ;  PARTICLE MESH EWALD ;  LIPID-BILAYER ;  DODECYL MALTOSIDE ;  AQUEOUS-SOLUTION ;  PHASE-BEHAVIOR ;  ALKYL CHAINS ;  FORCE-FIELD ;  SIMULATIONS
学科分类: Physics
通讯作者: Bryce, RA (reprint author), Univ Manchester, Sch Pharm & Pharmaceut Sci, Manchester M13 9PT, Lancs, England.
部门归属: [Bryce, Richard A.] Univ Manchester, Sch Pharm & Pharmaceut Sci, Manchester M13 9PT, Lancs, England; [Achari, Vijayan Manickam; Nguan, Hock Seng; Heidelberg, Thorsten; Hashim, Rauzah] Univ Malaya, Dept Chem, Kuala Lumpur 50603, Malaysia; [Hashim, Rauzah] Chinese Acad Sci, Kavli Inst Theoret Phys China, Beijing 100190, Peoples R China
英文摘要: Glycolipids 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.
资助者: University of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000309150000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15026
Appears in Collections:理论物理所2012年知识产出_期刊论文

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Recommended Citation:
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.
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