Molecular dynamics simulations of the lyotropic reverse hexagonal (H-II) of Guerbet branched-chain beta-D-glucoside

CORC > 理论物理研究所 > 中国科学院理论物理研究所 > 理论物理所科研产出 > 理论物理所1978-2010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
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	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
ISSN号	1463-9076
通讯作者	Hashim, R (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 50603, Malaysia.
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.
学科主题	Physics
收录类别	SCI
资助信息	[UM.C/625/1/HIR/MOHE/05]; [RP001E-13ICT]
原文出处	http://dx.doi.org/10.1039/c3cp52385c
语种	英语
WOS记录号	WOS:000327667500035
公开日期	2014-04-25
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15526]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	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.
APA	Nguan, H,Ahmadi, S,&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.