中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 过程工程研究所
  3. 中国科学院过程工程研究所
Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution

文献类型：期刊论文

作者Li, Chen1,2; Chen, Wei1,3; Lin, Xuan4; Zhang, Songping4; Wang, Yufei2; He, Xianfeng1,5; Ren, Ying1,6
刊名MOLECULAR SIMULATION
出版日期2021-07-14
页码8
ISSN号0892-7022
关键词Foot-and-mouth disease virus saline solution stability molecular dynamics simulation free energy calculation
DOI10.1080/08927022.2021.1951262
英文摘要The poor thermostability of the Foot-and-mouth disease virus (FMDV) vaccines is a huge challenge since it requires cold chain transportation and thus significantly increases the cost. To study the theoretical basis for the enhanced stability of FMDV vaccines with the addition of bivalent metal cations in solution, in this work, molecular dynamics simulations were performed between two adjacent protein subassemblies of FMDV capsid under three different solvent environments, including salt-free aqueous solution, CaCl2 solution and CuCl2 solution. Besides analysis of the adsorption properties of Ca2+ and Cu2+ ions, umbrella sampling method was used to calculate the potential of mean force between the protein subassemblies. Moreover, molecular mechanics/Poisson-Boltzmann surface area method was used to calculate the change of free energies with the addition of metal cations. The results suggest that the system in bivalent metal cationic solutions, especially CuCl2 solution, exhibited stronger interactions between protein subassemblies, mainly through manipulation of the electrostatic interactions raised from polar residues on protein molecules, and thus result in better stabilities of the FMDV capsid structure. With this work, we hope to shed some light on the molecular mechanism of the structure manipulation of the virus capsid structure through regulation of the micro-environments.
WOS关键词DIELECTRIC-PROPERTIES ; HIGH-THROUGHPUT ; MM-PBSA ; PROTEIN ; VACCINE ; BINDING ; ENERGY ; SIMULATIONS ; TEMPERATURE ; GROMACS
资助项目National Natural Science Foundation of China[21821005,21973097,91834303] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13] ; State Key Laboratory of Multiphase complex systems
WOS研究方向Chemistry ; Physics
语种英语
出版者TAYLOR & FRANCIS LTD
WOS记录号WOS:000673010200001
资助机构National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; State Key Laboratory of Multiphase complex systems
源URL[http://ir.ipe.ac.cn/handle/122111/49382]  
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, Peoples R China
2.China Univ Petr, State Key Lab Heavy Oil Proc, Beijing, Peoples R China
3.Dalian Natl Lab Clean Energy, Dalian, Peoples R China
4.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing, Peoples R China
5.Univ Chinese Acad Sci, Sch Chem Engn, Beijing, Peoples R China
6.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
推荐引用方式
GB/T 7714		 Li, Chen,Chen, Wei,Lin, Xuan,et al. Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution[J]. MOLECULAR SIMULATION,2021:8.
APA Li, Chen.,Chen, Wei.,Lin, Xuan.,Zhang, Songping.,Wang, Yufei.,...&Ren, Ying.(2021).Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution.MOLECULAR SIMULATION,8.
MLA Li, Chen,et al."Molecular dynamics study on the stability of foot-and-mouth disease virus particle in salt solution".MOLECULAR SIMULATION (2021):8.

入库方式： OAI收割

来源：过程工程研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。