Interaction Behaviors of Fibrinopeptide-A and Graphene with Different Functional Groups: A Molecular Dynamics Simulation Approach

Wang, Meng-hao1; Wang, Qun1,8; Lu, Xiong1,3; Wang, Ke-feng2,3; Fang, Liming4; Ren, Fuzeng5; Lu, Guoming6; Zhang, Hongping7

2017-08-24

10.1021/acs.jpcb.7b07170

JOURNAL OF PHYSICAL CHEMISTRY B   影响因子和分区

1520-6106

Graphene as a 2-dimentional material has been widely used in the field of biomedical applications. In this study, molecular dynamics simulations are carried out on the fibrinopeptide-A and graphene surfaces with N and O modifications. A new set of parameters for the, CHARKM force field are developed to describe the behaviors of the surfaces. Our results indicate that the existence of most oxygen and nitrogen groups may enhance the interaction between the surfaces and the peptide, whereas the substitutional nitrogen on the graphene- surface does not make a big difference. The improvement of interaction is not only because of the:functional group on the surface, but also the defective morphology. The defective morphology also clears away the surface water layer. Our results suggest that the interactions between graphene biomolecules can be affected by functionalizing the surface with different types of functional groups, which is in accordance with the theory of material design.

SCI ; EI

英语

其他

Key Technology Research and Development Program of the Bureau of Science and Technology of Sichuan Province[2014GZ0174]

Chemistry

Chemistry, Physical

WOS:000408598300019

AMER CHEMICAL SOC

20173504098131

Graphene ; Medical applications ; Nitrogen ; Surface waters

Surface Water:444.1 ; Physical Chemistry:801.4 ; Chemical Products Generally:804

CHEMISTRY

Web of Science

1.Southwest Jiaotong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Adv Technol Mat, Chengdu 610031, Sichuan, Peoples R China
2.Sichuan Univ, Natl Engn Res Ctr Biomat, Chengdu 610065, Sichuan, Peoples R China
3.Sichuan Univ, Genome Res Ctr Biomat, Chengdu 610065, Sichuan, Peoples R China
4.South China Univ Technol, Sch Mat Sci & Engn, Dept Polymer Sci & Engn, Guangzhou 510641, Guangdong, Peoples R China
5.South Univ Sci & Technol China, Dept Mat Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China
6.Univ Elect Sci & Technol China, Sch Comp Sci & Engn, Chengdu 610054, Sichuan, Peoples R China
7.Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Engn Res Ctr Biomass Mat, Mianyang 621010, Peoples R China
8.Mianyang Teachers Coll, Coll Life Sci & Biotechnol, Mianyang 621006, Sichuan, Peoples R China

Wang, Meng-hao,Wang, Qun,Lu, Xiong,et al. Interaction Behaviors of Fibrinopeptide-A and Graphene with Different Functional Groups: A Molecular Dynamics Simulation Approach[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2017,121(33):7907-7915.

Wang, Meng-hao.,Wang, Qun.,Lu, Xiong.,Wang, Ke-feng.,Fang, Liming.,...&Zhang, Hongping.(2017).Interaction Behaviors of Fibrinopeptide-A and Graphene with Different Functional Groups: A Molecular Dynamics Simulation Approach.JOURNAL OF PHYSICAL CHEMISTRY B,121(33),7907-7915.

Wang, Meng-hao,et al."Interaction Behaviors of Fibrinopeptide-A and Graphene with Different Functional Groups: A Molecular Dynamics Simulation Approach".JOURNAL OF PHYSICAL CHEMISTRY B 121.33(2017):7907-7915.