1. Molecular mechanisms of interactions between BMP-2 and graphene: Effects of functional groups and microscopic morphology.
- Author
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Wang, Qun, Wang, Menghao, Wang, Kefeng, Sun, Yuxi, Zhang, Hongping, Lu, Xiong, and Duan, Ke
- Subjects
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MOLECULAR interactions , *MOLECULAR dynamics , *FUNCTIONAL groups , *GRAPHENE oxide , *BONE regeneration - Abstract
• Interactions between BMP-2 and graphene variants studied by molecular dynamics. • Surface modification with O or N enhances interactions due to surface polarity. • Graphene oxide interacts with 2 epitopes of BMP-2, with highest adsorption energy. Graphene and functionalized graphene are intensively studied as biomaterials for bone repair and regeneration. The interactions between graphene/functionalized graphene and key proteins implicated in bone repair are a key event for these applications, but the underlying mechanisms are insufficiently understood. Therefore, we performed molecular dynamics method to study the interactions between bone morphogenetic protein-2 (BMP-2) and perfect graphene, reduced graphene oxide, graphene oxide, and nitrogen functionalized graphene. Results indicated that, the surface modification with oxygen or nitrogen atoms can enhance the interactions between BMP-2 and those surfaces, as a result of the modified surface polarity. Of the four materials studied, graphene oxide was calculated to have the highest adsorption energy for BMP-2, as both the wrist and knuckle epitopes of this protein can interact with the graphene oxide due to its undulated surface morphology at molecular scales. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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