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题名: Molecular dynamics simulations of the lyotropic reverse hexagonal (H-II) of Guerbet branched-chain beta-D-glucoside
作者: Nguan, H ;  Ahmadi, S ;  Hashim, R
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期: 2014
卷号: 16, 期号:1, 页码:324-334
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
学科分类: Physics
DOI: 10.1039/c3cp52385c
通讯作者: Hashim, R (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 50603, Malaysia.
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
英文摘要: 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.
资助者: [UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000327667500035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15526
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
Nguan, H,Ahmadi, S,Hashim, R. 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.
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