ITP OpenIR  > 理论物理所2012年知识产出
Molecular Dynamics Study of Anhydrous Lamellar Structures of Synthetic Glycolipids: Effects of Chain Branching and Disaccharide Headgroup
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.
2012
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
卷号116期号:38页码:11626-11634
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.
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
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
学科领域Physics
资助者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] ; University of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]
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收录类别SCI
语种英语
资助者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] ; University of Malaya; Ministry of Higher Education High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]
WOS记录号WOS:000309150000008
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文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15026
专题理论物理所2012年知识产出
通讯作者Bryce, RA (reprint author), Univ Manchester, Sch Pharm & Pharmaceut Sci, Manchester M13 9PT, Lancs, England.
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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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