Theoretical Study on the Adsorption Behavior of Transforming Growth Factor β3 on the Surface of Graphene C62H20
After entering the human body,graphene has a large specific surface area and abundant functional groups to absorb various biomacromolecules,but its specific binding sites and free energy changes are unknown,therefore,it is very important to study the adsorption behavior of graphene and its derivatives with biomacromolecules.In this paper,based on the interface effect of classical protein-graphene materials,the adsorption behavior of transforming growth factor β3 on the surface of graphene C62H20 was studied.Based on this theory,this study uses first principles based on density functional theory(DFT)and molecular docking calculation methods to find that the best binding positions of graphene and transforming growth factor β3 are Cys7～Tyr21,Tyr39～Gly46 Near residues.The lowest binding energy between the two is-12.52 kcal/mol,and the binding affinity is 662.9 pmol/L.The research in this article provides detailed microscopic details and theoretical support for the experimental exploration of the interaction mode between transforming growth factor β3 and graphene C62H20.
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