典型文献
Molecular dynamics simulations of ovalbumin adsorption at squalene/water interface
文献摘要：
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 pharma-ceutical 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 simula-tion 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 aque-ous phase,and multiple adsorption conformations can exist at the interface due to heterogeneous inter-actions 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 adsorp-tion behaviors of OVA at squalene/water interface,and provides a theoretical basis for further function-alization of the proteins in emulsion-based products and engineering.
文献关键词：
中图分类号：
作者姓名：
Qingxia Xiong;Ying Ren;Yufei Xia;Guanghui Ma;Reiji Noda;Wei Ge
作者机构：
State Key Laboratory of Multiphase Complex Systems,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China;Division of Environmental Engineering Science,Graduate School of Science and Technology,Gunma University.1-5-1 Tenjin-cho,Kiryu.Gunma 376-8515,Japan;School of Chemical Engineering,University of Chinese Academy of Sciences,Beijing 100049,China;Innovation Academy for Green Manufacture,Chinese Academy of Sciences,Beijing 100190,China;State Key Laboratory of Biochemical Engineering,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China
文献出处：
引用格式：
[1]Qingxia Xiong;Ying Ren;Yufei Xia;Guanghui Ma;Reiji Noda;Wei Ge-.Molecular dynamics simulations of ovalbumin adsorption at squalene/water interface)[J].中国化学工程学报（英文版）,2022(10):369-378
A类：
metadynamics
B类：
Molecular,simulations,ovalbumin,adsorption,squalene,water,interface,molecules,oil,critical,importance,design,wide,range,technologies,industries,such,biotechnology,food,industry,pharma,ceutical,In,this,work,OVA,model,conformations,stability,have,been,systematically,studied,via,multiple,methods,including,atom,molecular,AAMD,coarse,grained,CGMD,enhanced,sampling,computational,results,show,that,hydrophobic,tail,tends,folded,under,long,relaxation,aque,phase,can,due,heterogeneous,actions,raising,from,respectively,To,further,study,sites,kinetics,simulated,using,combined,suggests,existence,head,most,stable,one,focuses,behaviors,provides,theoretical,basis,function,alization,proteins,emulsion,products,engineering
AB值：
0.485254
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