Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University , Chengdu 610031, Sichuan China.
College of Life Science and Biotechnology, Mianyang Teachers' College , Mianyang 621006, Sichuan, China.
J Phys Chem B. 2017 Aug 24;121(33):7907-7915. doi: 10.1021/acs.jpcb.7b07170. Epub 2017 Aug 15.
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 CHARMM 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.
石墨烯作为一种二维材料，已广泛应用于生物医学领域。在这项研究中，我们对带有 N 和 O 修饰的纤维蛋白肽-A 和石墨烯表面进行了分子动力学模拟。开发了一组新的 CHARMM 力场参数来描述表面的行为。我们的结果表明，大多数含氧和含氮基团的存在可能会增强表面与肽之间的相互作用，而石墨烯表面上的取代氮则没有太大的区别。相互作用的增强不仅是因为表面上的官能团，还因为有缺陷的形态。有缺陷的形态还清除了表面的水层。我们的结果表明，通过用不同类型的官能团对表面进行功能化，可以影响石墨烯生物分子之间的相互作用，这符合材料设计的理论。
