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Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface

文献类型：期刊论文

作者Xiong, Qingxia1,2; Ren, Ying1,4,5; Xia, Yufei3,4,5; Ma, Guanghui3,4,5; Noda, Reiji2; Ge, Wei1,2,4,5
刊名CHINESE JOURNAL OF CHEMICAL ENGINEERING
出版日期2022-10-01
卷号50页码:369-378
关键词Molecular dynamics simulation Metadynamics Protein adsorption Structural stability Ovalbumin
ISSN号1004-9541
DOI10.1016/j.cjche.2022.06.014
英文摘要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.
WOS关键词PICKERING EMULSION ; PROTEIN ADSORPTION ; FORCE-FIELD ; STABILIZATION ; TEMPERATURE ; CHITOSAN ; STABILITY ; MECHANISM
资助项目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研究方向Engineering
语种英语
WOS记录号WOS:000907280600014
出版者CHEMICAL INDUSTRY PRESS CO LTD
资助机构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
源URL[http://ir.ipe.ac.cn/handle/122111/56411]  
专题中国科学院过程工程研究所
通讯作者Ren, Ying
作者单位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
推荐引用方式
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.

入库方式： OAI收割

来源：过程工程研究所

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