Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup

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	Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup
	Yin J(尹俊); Zhao YP(赵亚溥); Zhao YP
刊名	Journal of Colloid and Interface Science
	2009
通讯作者邮箱	yzhao@mech.ac.cn
卷号	329 期号:2 页码:410-415
关键词	Hydration Hybrid Qm/Mm Simulation Oniom Dppc Polar Headgroup Hydrogen Bond Molecular-Dynamics Simulations Phospholipid Head Groups Ab-Initio Polar Head Conformational Properties Complexes Temperature Phosphate Bilayers Density
ISSN号	0021-9797
通讯作者	Zhao YP
中文摘要	The polar headgroup of dipalmitoylphosphatidylcholine (DPPC) molecule both in gas phase and aqueous Solution is investigated by the hybrid quantum mechanical/molecular mechanical (QM/MM) method, in which the polar head of DPPC molecule and the bound water molecules are treated with density functional theory (DFT), while the apolar hydrocarbon chain of DPPC molecule is treated with MM method. It is demonstrated that the hybrid QM/MM method is both accurate and efficient to describe the conformations of DPPC headgroup. Folded structures of headgroup are found in gas phase calculations. In this work, both monohydration and polyhydration phenomena are investigated. In monohydration, different water association sites are studied. Both the hydration energy and the quantum properties of DPPC and water molecules are calculated at the DFT level of theory after geometry optimization. The binding force of monohydration is estimated by using the scan method. In polyhydration, more extended conformations are found and hydration energies in different polyhydration styles are estimated. (C) 2008 Elsevier Inc. All rights reserved.
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	MOLECULAR-DYNAMICS SIMULATIONS ; PHOSPHOLIPID HEAD GROUPS ; AB-INITIO ; POLAR HEAD ; CONFORMATIONAL PROPERTIES ; COMPLEXES ; TEMPERATURE ; PHOSPHATE ; BILAYERS ; DENSITY
收录类别	SCI
语种	英语
WOS记录号	WOS:000261516200029
公开日期	2009-08-03 ; 2009-10-09
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/26636]
专题	力学研究所_非线性力学国家重点实验室
通讯作者	Zhao YP
推荐引用方式 GB/T 7714	Yin J,Zhao YP,Zhao YP. Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup[J]. Journal of Colloid and Interface Science,2009,329(2):410-415.
APA	尹俊,赵亚溥,&Zhao YP.(2009).Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup.Journal of Colloid and Interface Science,329(2),410-415.
MLA	尹俊,et al."Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup".Journal of Colloid and Interface Science 329.2(2009):410-415.