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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
Corresponding AuthorHu, Guoqing(ghu@zju.edu.cn)
Source PublicationBIOPHYSICAL JOURNAL
2021-11-02
Volume120Issue:21Pages:4751-4762
ISSN0006-3495
AbstractA 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.
DOI10.1016/j.bpj.2021.09.031
Indexed BySCI ; EI
Language英语
WOS IDWOS:000716322100011
WOS KeywordCOARSE-GRAINED MODEL ; MOLECULAR-DYNAMICS SIMULATIONS ; AIR-WATER ; LIPID MONOLAYER ; SYSTEM-SIZE ; PULMONARY SURFACTANT ; MONOMOLECULAR FILMS ; LANGMUIR MONOLAYER ; PHASE-TRANSITIONS ; FORCE-FIELD
WOS Research AreaBiophysics
WOS SubjectBiophysics
Funding ProjectNational 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]
Funding OrganizationNational 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
Classification一类/力学重要期刊
Ranking1
ContributorHu, Guoqing
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/87952
Collection非线性力学国家重点实验室
Affiliation1.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
Recommended Citation
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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