| 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
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| Corresponding Author | Hu, Guoqing([email protected]) |
| Source Publication | BIOPHYSICAL JOURNAL
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| 2021-11-02 | |
| Volume | 120Issue:21Pages:4751-4762 |
| ISSN | 0006-3495 |
| Abstract | 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 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000716322100011 |
| WOS Keyword | COARSE-GRAINED MODEL ; MOLECULAR-DYNAMICS SIMULATIONS ; AIR-WATER ; LIPID MONOLAYER ; SYSTEM-SIZE ; PULMONARY SURFACTANT ; MONOMOLECULAR FILMS ; LANGMUIR MONOLAYER ; PHASE-TRANSITIONS ; FORCE-FIELD |
| WOS Research Area | Biophysics |
| WOS Subject | Biophysics |
| Funding Project | 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] |
| Funding Organization | 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 |
| Classification | 一类/力学重要期刊 |
| Ranking | 1 |
| Contributor | Hu, Guoqing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/87952 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 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 |
| 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.Rp_Au:Hu, Guoqing |
| 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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| Interfacial behavior（3659KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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