ITP OpenIR  > 理论物理所2014年知识产出
Molecular dynamics simulations of the lyotropic reverse hexagonal (H-II) of Guerbet branched-chain beta-D-glucoside
Nguan, H; Ahmadi, S; Hashim, R; Hashim, R (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 50603, Malaysia.
2014
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号16期号:1页码:324-334
摘要Through atomistic molecular dynamic simulations using a GROMOS53a6 force field for the carbohydrate, we studied the lyotropic reverse hexagonal phase HII from a glycolipid, namely the Guerbet branchedchain b-D-glucoside, at 14% and 22% water concentrations. Our simulations showed that at low water concentration (14%) the sugar head group overlapped extensively and protruded into the water channel. In contrast, in the 22% concentration system a water column free from the sugar headgroup ('ree' water) was formed as expected for the system close to the limit of maximum hydration. In both concentrations, we found anomalous water diffusion in the xy-plane, i.e. the two-dimensional space confined by the surface of the cylinder. On the other hand, along the z-axis, the water diffusion obeyed the Einstein relation for the 22% system, while for the 14% system it was slightly anomalous. For the 22% system, the diffusion along the z-axis of the 'ree' water obeyed the Einstein relation, while that of the 'ound' water is slightly anomalous. The xy-plane displacement of the 'ound' water was higher than that for the free' water at times longer than 200 ps, as a consequence of the exchange of water molecules between the two regions. Based on our findings, we proposed an alternative explanation to the observed spatial heterogeneity in the HII phase from probe diffusion by Penaloza et al. (Phys. Chem. Chem. Phys., 2012, 14(15), 5247-5250). We found the extent of contact with water was different at different oxygen atoms within the sugar ring. Generally, a higher probability of hydrogen bonding but a shorter lifetime was found in 22% water compared to the case of 14% water. Finally, we examined the extension and compression of the alkyl chain of a columnar.
部门归属[Nguan, Hockseng; Ahmadi, Sara; Hashim, Rauzah] Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 50603, Malaysia; [Nguan, Hockseng] Chinese Acad Sci, Kavli Inst Theoret Phys China, Beijing 100190, Peoples R China
关键词X-ray-diffraction Liver Microsomal-membranes Liquid-crystalline Phases Sodium Dodecyl-sulfate Synthetic Glycolipids Astonishing Diversity Natural Surfactants Aqueous-solution Force-field Hii Phase
学科领域Physics
资助者[UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT] ; [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT] ; [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT] ; [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT]
DOI10.1039/c3cp52385c
URL查看原文
收录类别SCI
语种英语
资助者[UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT] ; [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT] ; [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT] ; [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT]
WOS记录号WOS:000327667500035
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15526
专题理论物理所2014年知识产出
通讯作者Hashim, R (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 50603, Malaysia.
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Nguan, H,Ahmadi, S,Hashim, R,et al. Molecular dynamics simulations of the lyotropic reverse hexagonal (H-II) of Guerbet branched-chain beta-D-glucoside[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(1):324-334.
APA Nguan, H,Ahmadi, S,Hashim, R,&Hashim, R .(2014).Molecular dynamics simulations of the lyotropic reverse hexagonal (H-II) of Guerbet branched-chain beta-D-glucoside.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(1),324-334.
MLA Nguan, H,et al."Molecular dynamics simulations of the lyotropic reverse hexagonal (H-II) of Guerbet branched-chain beta-D-glucoside".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.1(2014):324-334.
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