Knowledge Management System Of Institute of process engineering,CAS
| Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface | |
| Xiong, Qingxia1,2; Ren, Ying1,4,5; Xia, Yufei3,4,5; Ma, Guanghui3,4,5; Noda, Reiji2; Ge, Wei1,2,4,5 | |
| 2022-10-01 | |
| Source Publication | CHINESE JOURNAL OF CHEMICAL ENGINEERING
 |
| ISSN | 1004-9541 |
| Volume | 50Pages:369-378 |
| Abstract | The adsorption of protein molecules to oil/water (O/W) interface is of critical importance for the product design in a wide range of technologies and industries such as biotechnology, food industry and pharmaceutical industry. In this work, with ovalbumin (OVA) as the model protein, the adsorption conformations at the O/W interface and the adsorption stability have been systematically studied via multiple simulation methods, including all-atom molecular dynamic (AAMD) simulations, coarse-grained molecular dynamic (CGMD) simulations and enhanced sampling methods. The computational results of AAMD and CGMD show that the hydrophobic tail of OVA tends to be folded under long time relaxation in aqueous phase, and multiple adsorption conformations can exist at the interface due to heterogeneous interactions raising from oil and water respectively. To further study the adsorption sites of the protein, the adsorption kinetics of OVA at the O/W interface is simulated using metadynamics method combined with CGMD simulations, and the result suggests the existence of multiple adsorption conformations of OVA at interface with the head-on conformation as the most stable one. In all, this work focuses on the adsorption behaviors of OVA at squalene/water interface, and provides a theoretical basis for further functionalization of the proteins in emulsion-based products and engineering. (C) 2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved. |
| Keyword | Molecular dynamics simulation Metadynamics Protein adsorption Structural stability Ovalbumin |
| DOI | 10.1016/j.cjche.2022.06.014 |
| Language | 英语 |
| WOS Keyword | PICKERING EMULSION ; PROTEIN ADSORPTION ; FORCE-FIELD ; STABILIZATION ; TEMPERATURE ; CHITOSAN ; STABILITY ; MECHANISM |
| Funding Project | National Natural Science Foundation of China[21821005] ; National Natural Science Foundation of China[21973097] ; National Natural Science Foundation of China[92034302] ; National Natural Science Foundation of China[91834303] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A03] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13] ; Key Research Program of Frontier Science, Chinese Academy of Sciences[QYZDJ-SSW-JSC029] |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Funding Organization | National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; Key Research Program of Frontier Science, Chinese Academy of Sciences |
| WOS ID | WOS:000907280600014 |
| Publisher | CHEMICAL INDUSTRY PRESS CO LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/56412 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Ren, Ying |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Gunma Univ, Grad Sch Sci & Technol, Div Environm Engn Sci, I-5-1 Tenjin Cho, Kiryu, Gunma 3768515, Japan 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100190, Peoples R China 4.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 5.Chinese Acad Sci, Innovat Acad Green Mfg, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | Xiong, Qingxia,Ren, Ying,Xia, Yufei,et al. Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface[J]. CHINESE JOURNAL OF CHEMICAL ENGINEERING,2022,50:369-378. |
| APA | Xiong, Qingxia,Ren, Ying,Xia, Yufei,Ma, Guanghui,Noda, Reiji,&Ge, Wei.(2022).Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface.CHINESE JOURNAL OF CHEMICAL ENGINEERING,50,369-378. |
| MLA | Xiong, Qingxia,et al."Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface".CHINESE JOURNAL OF CHEMICAL ENGINEERING 50(2022):369-378. |
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