Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation

doi:10.1016/j.bpj.2021.09.031

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	Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation
	Zhu YZ(朱勇铮)1,2,3 ; Bai X(白轩)1 ; Hu GQ(胡国庆)1
通讯作者	Hu, Guoqing(ghu@zju.edu.cn)
发表期刊	BIOPHYSICAL JOURNAL
	2021-11-02
卷号	120 期号:21 页码:4751-4762
ISSN	0006-3495
摘要	A mesoscopic model with molecular resolution is presented for dipalmitoyl phosphatidylcholine (DPPC) and pal-mitoyl oleoyl phosphatidylcholine (POPC) monolayer simulations at the air-water interface using many-body dissipative particle dynamics (MDPD). The parameterization scheme is rigorously based on reproducing the physical properties of water and alkane and the interfacial property of the phospholipid monolayer by comparison with experimental results. Using much less computing cost, these MDPD simulations yield a similar surface pressure-area isotherm as well as similar pressure-related morphologies as all-atom simulations and experiments. Moreover, the compressibility modulus, order parameter of lipid tails, and thickness of the phospholipid monolayer are quantitatively in line with the all-atom simulations and experiments. This model also captures the sensitive changes in the pressure-area isotherms of mixed DPPC/POPC monolayers with altered mixing ratios, indicating that the model is promising for applications with complex natural phospholipid monolayers. These results demonstrate a significant improvement of quantitative phospholipid monolayer simulations over previous coarse-grained models.
DOI	10.1016/j.bpj.2021.09.031
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000716322100011
关键词[WOS]	COARSE-GRAINED MODEL ; MOLECULAR-DYNAMICS SIMULATIONS ; AIR-WATER ; LIPID MONOLAYER ; SYSTEM-SIZE ; PULMONARY SURFACTANT ; MONOMOLECULAR FILMS ; LANGMUIR MONOLAYER ; PHASE-TRANSITIONS ; FORCE-FIELD
WOS研究方向	Biophysics
WOS类目	Biophysics
资助项目	National Natural Science Foundation of China[11832017] ; Chinese Academy of Sciences Key Research Program of Frontier Sciences[QYZDB-SSW-JSC036] ; Chinese Academy of Sciences Strategic Priority Research Program[XDB22040403] ; China National Postdoctoral Program for Innovative Talents[BX20200298]
项目资助者	National Natural Science Foundation of China ; Chinese Academy of Sciences Key Research Program of Frontier Sciences ; Chinese Academy of Sciences Strategic Priority Research Program ; China National Postdoctoral Program for Innovative Talents
论文分区	一类/力学重要期刊
力学所作者排名	1
RpAuthor	Hu, Guoqing
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/87952
专题	非线性力学国家重点实验室
作者单位	1.Zhejiang Univ, Dept Engn Mech, State Key Lab Fluid Power & Mechatron Syst, Hangzhou, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China; 3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Zhu YZ,Bai X,Hu GQ. Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation[J]. BIOPHYSICAL JOURNAL,2021,120,21,:4751-4762.
APA	朱勇铮,白轩,&胡国庆.(2021).Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation.BIOPHYSICAL JOURNAL,120(21),4751-4762.
MLA	朱勇铮,et al."Interfacial behavior of phospholipid monolayers revealed by mesoscopic simulation".BIOPHYSICAL JOURNAL 120.21(2021):4751-4762.

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